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authordeepsource-autofix[bot] <62050782+deepsource-autofix[bot]@users.noreply.github.com>2020-07-07 15:19:11 +0000
committerGitHub <noreply@github.com>2020-07-07 15:19:11 +0000
commit702e1bb1a48ba0f7a180bc097488ed7fb4038697 (patch)
tree8fd137d9a4099a7953ce6fb53eff00c67220bba6
parentb334659db44942ca1457af4752751b1281da4948 (diff)
Format code with Black
Diffstat
-rw-r--r--plip/basic/config.py606
-rw-r--r--plip/exchange/report.py788
-rw-r--r--plip/plipcmd.py410
-rw-r--r--plip/structure/preparation.py1823
-rw-r--r--plip/test/test_command_line.py31
-rw-r--r--plip/test/test_hydrogen_bonds.py18
6 files changed, 2775 insertions, 901 deletions
diff --git a/plip/basic/config.py b/plip/basic/config.py
index 4eee215..91103fa 100644
--- a/plip/basic/config.py
+++ b/plip/basic/config.py
@@ -1,5 +1,5 @@
-__version__ = '2.1.3'
-__maintainer__ = 'PharmAI GmbH (2020) - www.pharm.ai - hello@pharm.ai'
+__version__ = "2.1.3"
+__maintainer__ = "PharmAI GmbH (2020) - www.pharm.ai - hello@pharm.ai"
import logging
@@ -14,8 +14,8 @@ PICS = False
PYMOL = False
STDOUT = False
RAWSTRING = False # use raw strings for input / output
-OUTPATH = './'
-BASEPATH = './'
+OUTPATH = "./"
+BASEPATH = "./"
BREAKCOMPOSITE = False # Break up composite ligands with covalent bonds
ALTLOC = False # Consider alternate locations
PLUGIN_MODE = False # Special mode for PLIP in Plugins (e.g. PyMOL)
@@ -34,27 +34,45 @@ NOHYDRO = False # Do not add hydrogen bonds (in case already present in the str
# Thresholds for detection (global variables)
BS_DIST = 7.5 # Determines maximum distance to include binding site residues
-AROMATIC_PLANARITY = 5.0 # Determines allowed deviation from planarity in aromatic rings
+AROMATIC_PLANARITY = (
+ 5.0 # Determines allowed deviation from planarity in aromatic rings
+)
MIN_DIST = 0.5 # Minimum distance for all distance thresholds
# Some distance thresholds were extended (max. 1.0A) if too restrictive too account for low-quality structures
HYDROPH_DIST_MAX = 4.0 # Distance cutoff for detection of hydrophobic contacts
HBOND_DIST_MAX = 4.1 # Max. distance between hydrogen bond donor and acceptor (Hubbard & Haider, 2001) + 0.6 A
-HBOND_DON_ANGLE_MIN = 100 # Min. angle at the hydrogen bond donor (Hubbard & Haider, 2001) + 10
-PISTACK_DIST_MAX = 5.5 # Max. distance for parallel or offset pistacking (McGaughey, 1998)
-PISTACK_ANG_DEV = 30 # Max. Deviation from parallel or perpendicular orientation (in degrees)
+HBOND_DON_ANGLE_MIN = (
+ 100 # Min. angle at the hydrogen bond donor (Hubbard & Haider, 2001) + 10
+)
+PISTACK_DIST_MAX = (
+ 5.5 # Max. distance for parallel or offset pistacking (McGaughey, 1998)
+)
+PISTACK_ANG_DEV = (
+ 30 # Max. Deviation from parallel or perpendicular orientation (in degrees)
+)
PISTACK_OFFSET_MAX = 2.0 # Maximum offset of the two rings (corresponds to the radius of benzene + 0.5 A)
PICATION_DIST_MAX = 6.0 # Max. distance between charged atom and aromatic ring center (Gallivan and Dougherty, 1999)
SALTBRIDGE_DIST_MAX = 5.5 # Max. distance between centers of charge for salt bridges (Barlow and Thornton, 1983) + 1.5
HALOGEN_DIST_MAX = 4.0 # Max. distance between oxy. and halogen (Halogen bonds in biological molecules., Auffinger)+0.5
-HALOGEN_ACC_ANGLE = 120 # Optimal acceptor angle (Halogen bonds in biological molecules., Auffinger)
-HALOGEN_DON_ANGLE = 165 # Optimal donor angle (Halogen bonds in biological molecules., Auffinger)
+HALOGEN_ACC_ANGLE = (
+ 120 # Optimal acceptor angle (Halogen bonds in biological molecules., Auffinger)
+)
+HALOGEN_DON_ANGLE = (
+ 165 # Optimal donor angle (Halogen bonds in biological molecules., Auffinger)
+)
HALOGEN_ANGLE_DEV = 30 # Max. deviation from optimal angle
-WATER_BRIDGE_MINDIST = 2.5 # Min. distance between water oxygen and polar atom (Jiang et al., 2005) -0.1
-WATER_BRIDGE_MAXDIST = 4.1 # Max. distance between water oxygen and polar atom (Jiang et al., 2005) +0.5
+WATER_BRIDGE_MINDIST = (
+ 2.5 # Min. distance between water oxygen and polar atom (Jiang et al., 2005) -0.1
+)
+WATER_BRIDGE_MAXDIST = (
+ 4.1 # Max. distance between water oxygen and polar atom (Jiang et al., 2005) +0.5
+)
WATER_BRIDGE_OMEGA_MIN = 71 # Min. angle between acceptor, water oxygen and donor hydrogen (Jiang et al., 2005) - 9
WATER_BRIDGE_OMEGA_MAX = 140 # Max. angle between acceptor, water oxygen and donor hydrogen (Jiang et al., 2005)
WATER_BRIDGE_THETA_MIN = 100 # Min. angle between water oxygen, donor hydrogen and donor atom (Jiang et al., 2005)
-METAL_DIST_MAX = 3.0 # Max. distance between metal ion and interacting atom (Harding, 2001)
+METAL_DIST_MAX = (
+ 3.0 # Max. distance between metal ion and interacting atom (Harding, 2001)
+)
# Other thresholds
MAX_COMPOSITE_LENGTH = 200 # Filter out ligands with more than 200 fragments
@@ -64,8 +82,8 @@ MAX_COMPOSITE_LENGTH = 200 # Filter out ligands with more than 200 fragments
#########
# Names of RNA and DNA residues to be considered (detection by name)
-RNA = ['U', 'A', 'C', 'G']
-DNA = ['DT', 'DA', 'DC', 'DG']
+RNA = ["U", "A", "C", "G"]
+DNA = ["DT", "DA", "DC", "DG"]
#############
# Whitelist #
@@ -73,49 +91,535 @@ DNA = ['DT', 'DA', 'DC', 'DG']
# Metal cations which can be complexed
-METAL_IONS = ['CA', 'CO', 'MG', 'MN', 'FE', 'CU', 'ZN', 'FE2', 'FE3', 'FE4', 'LI', 'NA', 'K', 'RB', 'SR', 'CS', 'BA',
- 'CR', 'NI', 'FE1', 'NI', 'RU', 'RU1', 'RH', 'RH1', 'PD', 'AG', 'CD', 'LA', 'W', 'W1', 'OS', 'IR', 'PT',
- 'PT1', 'AU', 'HG', 'CE', 'PR', 'SM', 'EU', 'GD', 'TB', 'YB', 'LU', 'AL', 'GA', 'IN', 'SB', 'TL', 'PB']
+METAL_IONS = [
+ "CA",
+ "CO",
+ "MG",
+ "MN",
+ "FE",
+ "CU",
+ "ZN",
+ "FE2",
+ "FE3",
+ "FE4",
+ "LI",
+ "NA",
+ "K",
+ "RB",
+ "SR",
+ "CS",
+ "BA",
+ "CR",
+ "NI",
+ "FE1",
+ "NI",
+ "RU",
+ "RU1",
+ "RH",
+ "RH1",
+ "PD",
+ "AG",
+ "CD",
+ "LA",
+ "W",
+ "W1",
+ "OS",
+ "IR",
+ "PT",
+ "PT1",
+ "AU",
+ "HG",
+ "CE",
+ "PR",
+ "SM",
+ "EU",
+ "GD",
+ "TB",
+ "YB",
+ "LU",
+ "AL",
+ "GA",
+ "IN",
+ "SB",
+ "TL",
+ "PB",
+]
##############
# Blacklists #
##############
# Other Ions/Atoms (not yet supported)
-anions = ['CL', 'IOD', 'BR']
-other = ['MO', 'RE', 'HO']
+anions = ["CL", "IOD", "BR"]
+other = ["MO", "RE", "HO"]
UNSUPPORTED = anions + other
# BioLiP list of suspicious ligands from http://zhanglab.ccmb.med.umich.edu/BioLiP/ligand_list (2014-07-10)
# Add ligands here to get warnings for possible artifacts.
-biolip_list = ['ACE', 'HEX', 'TMA', 'SOH', 'P25', 'CCN', 'PR', 'PTN', 'NO3', 'TCN', 'BU1', 'BCN', 'CB3', 'HCS', 'NBN',
- 'SO2', 'MO6', 'MOH', 'CAC', 'MLT', 'KR', '6PH', 'MOS', 'UNL', 'MO3', 'SR', 'CD3', 'PB', 'ACM', 'LUT',
- 'PMS', 'OF3', 'SCN', 'DHB', 'E4N', '13P', '3PG', 'CYC', 'NC', 'BEN', 'NAO', 'PHQ', 'EPE', 'BME', 'TB',
- 'ETE', 'EU', 'OES', 'EAP', 'ETX', 'BEZ', '5AD', 'OC2', 'OLA', 'GD3', 'CIT', 'DVT', 'OC6', 'MW1', 'OC3',
- 'SRT', 'LCO', 'BNZ', 'PPV', 'STE', 'PEG', 'RU', 'PGE', 'MPO', 'B3P', 'OGA', 'IPA', 'LU', 'EDO', 'MAC',
- '9PE', 'IPH', 'MBN', 'C1O', '1PE', 'YF3', 'PEF', 'GD', '8PE', 'DKA', 'RB', 'YB', 'GGD', 'SE4', 'LHG',
- 'SMO', 'DGD', 'CMO', 'MLI', 'MW2', 'DTT', 'DOD', '7PH', 'PBM', 'AU', 'FOR', 'PSC', 'TG1', 'KAI', '1PG',
- 'DGA', 'IR', 'PE4', 'VO4', 'ACN', 'AG', 'MO4', 'OCL', '6UL', 'CHT', 'RHD', 'CPS', 'IR3', 'OC4', 'MTE',
- 'HGC', 'CR', 'PC1', 'HC4', 'TEA', 'BOG', 'PEO', 'PE5', '144', 'IUM', 'LMG', 'SQU', 'MMC', 'GOL', 'NVP',
- 'AU3', '3PH', 'PT4', 'PGO', 'ICT', 'OCM', 'BCR', 'PG4', 'L4P', 'OPC', 'OXM', 'SQD', 'PQ9', 'BAM', 'PI',
- 'PL9', 'P6G', 'IRI', '15P', 'MAE', 'MBO', 'FMT', 'L1P', 'DUD', 'PGV', 'CD1', 'P33', 'DTU', 'XAT', 'CD',
- 'THE', 'U1', 'NA', 'MW3', 'BHG', 'Y1', 'OCT', 'BET', 'MPD', 'HTO', 'IBM', 'D01', 'HAI', 'HED', 'CAD',
- 'CUZ', 'TLA', 'SO4', 'OC5', 'ETF', 'MRD', 'PT', 'PHB', 'URE', 'MLA', 'TGL', 'PLM', 'NET', 'LAC', 'AUC',
- 'UNX', 'GA', 'DMS', 'MO2', 'LA', 'NI', 'TE', 'THJ', 'NHE', 'HAE', 'MO1', 'DAO', '3PE', 'LMU', 'DHJ',
- 'FLC', 'SAL', 'GAI', 'ORO', 'HEZ', 'TAM', 'TRA', 'NEX', 'CXS', 'LCP', 'HOH', 'OCN', 'PER', 'ACY', 'MH2',
- 'ARS', '12P', 'L3P', 'PUT', 'IN', 'CS', 'NAW', 'SB', 'GUN', 'SX', 'CON', 'C2O', 'EMC', 'BO4', 'BNG',
- 'MN5', '__O', 'K', 'CYN', 'H2S', 'MH3', 'YT3', 'P22', 'KO4', '1AG', 'CE', 'IPL', 'PG6', 'MO5', 'F09',
- 'HO', 'AL', 'TRS', 'EOH', 'GCP', 'MSE', 'AKR', 'NCO', 'PO4', 'L2P', 'LDA', 'SIN', 'DMI', 'SM', 'DTD',
- 'SGM', 'DIO', 'PPI', 'DDQ', 'DPO', 'HCA', 'CO5', 'PD', 'OS', 'OH', 'NA6', 'NAG', 'W', 'ENC', 'NA5',
- 'LI1', 'P4C', 'GLV', 'DMF', 'ACT', 'BTB', '6PL', 'BGL', 'OF1', 'N8E', 'LMT', 'THM', 'EU3', 'PGR', 'NA2',
- 'FOL', '543', '_CP', 'PEK', 'NSP', 'PEE', 'OCO', 'CHD', 'CO2', 'TBU', 'UMQ', 'MES', 'NH4', 'CD5', 'HTG',
- 'DEP', 'OC1', 'KDO', '2PE', 'PE3', 'IOD', 'NDG', 'CL', 'HG', 'F', 'XE', 'TL', 'BA', 'LI', 'BR', 'TAU',
- 'TCA', 'SPD', 'SPM', 'SAR', 'SUC', 'PAM', 'SPH', 'BE7', 'P4G', 'OLC', 'OLB', 'LFA', 'D10', 'D12', 'DD9',
- 'HP6', 'R16', 'PX4', 'TRD', 'UND', 'FTT', 'MYR', 'RG1', 'IMD', 'DMN', 'KEN', 'C14', 'UPL', 'CMJ', 'ULI',
- 'MYS', 'TWT', 'M2M', 'P15', 'PG0', 'PEU', 'AE3', 'TOE', 'ME2', 'PE8', '6JZ', '7PE', 'P3G', '7PG', 'PG5',
- '16P', 'XPE', 'PGF', 'AE4', '7E8', '7E9', 'MVC', 'TAR', 'DMR', 'LMR', 'NER', '02U', 'NGZ', 'LXB', 'A2G',
- 'BM3', 'NAA', 'NGA', 'LXZ', 'PX6', 'PA8', 'LPP', 'PX2', 'MYY', 'PX8', 'PD7', 'XP4', 'XPA', 'PEV', '6PE',
- 'PEX', 'PEH', 'PTY', 'YB2', 'PGT', 'CN3', 'AGA', 'DGG', 'CD4', 'CN6', 'CDL', 'PG8', 'MGE', 'DTV', 'L44',
- 'L2C', '4AG', 'B3H', '1EM', 'DDR', 'I42', 'CNS', 'PC7', 'HGP', 'PC8', 'HGX', 'LIO', 'PLD', 'PC2', 'PCF',
- 'MC3', 'P1O', 'PLC', 'PC6', 'HSH', 'BXC', 'HSG', 'DPG', '2DP', 'POV', 'PCW', 'GVT', 'CE9', 'CXE', 'C10',
- 'CE1', 'SPJ', 'SPZ', 'SPK', 'SPW', 'HT3', 'HTH', '2OP', '3NI', 'BO3', 'DET', 'D1D', 'SWE', 'SOG']
+biolip_list = [
+ "ACE",
+ "HEX",
+ "TMA",
+ "SOH",
+ "P25",
+ "CCN",
+ "PR",
+ "PTN",
+ "NO3",
+ "TCN",
+ "BU1",
+ "BCN",
+ "CB3",
+ "HCS",
+ "NBN",
+ "SO2",
+ "MO6",
+ "MOH",
+ "CAC",
+ "MLT",
+ "KR",
+ "6PH",
+ "MOS",
+ "UNL",
+ "MO3",
+ "SR",
+ "CD3",
+ "PB",
+ "ACM",
+ "LUT",
+ "PMS",
+ "OF3",
+ "SCN",
+ "DHB",
+ "E4N",
+ "13P",
+ "3PG",
+ "CYC",
+ "NC",
+ "BEN",
+ "NAO",
+ "PHQ",
+ "EPE",
+ "BME",
+ "TB",
+ "ETE",
+ "EU",
+ "OES",
+ "EAP",
+ "ETX",
+ "BEZ",
+ "5AD",
+ "OC2",
+ "OLA",
+ "GD3",
+ "CIT",
+ "DVT",
+ "OC6",
+ "MW1",
+ "OC3",
+ "SRT",
+ "LCO",
+ "BNZ",
+ "PPV",
+ "STE",
+ "PEG",
+ "RU",
+ "PGE",
+ "MPO",
+ "B3P",
+ "OGA",
+ "IPA",
+ "LU",
+ "EDO",
+ "MAC",
+ "9PE",
+ "IPH",
+ "MBN",
+ "C1O",
+ "1PE",
+ "YF3",
+ "PEF",
+ "GD",
+ "8PE",
+ "DKA",
+ "RB",
+ "YB",
+ "GGD",
+ "SE4",
+ "LHG",
+ "SMO",
+ "DGD",
+ "CMO",
+ "MLI",
+ "MW2",
+ "DTT",
+ "DOD",
+ "7PH",
+ "PBM",
+ "AU",
+ "FOR",
+ "PSC",
+ "TG1",
+ "KAI",
+ "1PG",
+ "DGA",
+ "IR",
+ "PE4",
+ "VO4",
+ "ACN",
+ "AG",
+ "MO4",
+ "OCL",
+ "6UL",
+ "CHT",
+ "RHD",
+ "CPS",
+ "IR3",
+ "OC4",
+ "MTE",
+ "HGC",
+ "CR",
+ "PC1",
+ "HC4",
+ "TEA",
+ "BOG",
+ "PEO",
+ "PE5",
+ "144",
+ "IUM",
+ "LMG",
+ "SQU",
+ "MMC",
+ "GOL",
+ "NVP",
+ "AU3",
+ "3PH",
+ "PT4",
+ "PGO",
+ "ICT",
+ "OCM",
+ "BCR",
+ "PG4",
+ "L4P",
+ "OPC",
+ "OXM",
+ "SQD",
+ "PQ9",
+ "BAM",
+ "PI",
+ "PL9",
+ "P6G",
+ "IRI",
+ "15P",
+ "MAE",
+ "MBO",
+ "FMT",
+ "L1P",
+ "DUD",
+ "PGV",
+ "CD1",
+ "P33",
+ "DTU",
+ "XAT",
+ "CD",
+ "THE",
+ "U1",
+ "NA",
+ "MW3",
+ "BHG",
+ "Y1",
+ "OCT",
+ "BET",
+ "MPD",
+ "HTO",
+ "IBM",
+ "D01",
+ "HAI",
+ "HED",
+ "CAD",
+ "CUZ",
+ "TLA",
+ "SO4",
+ "OC5",
+ "ETF",
+ "MRD",
+ "PT",
+ "PHB",
+ "URE",
+ "MLA",
+ "TGL",
+ "PLM",
+ "NET",
+ "LAC",
+ "AUC",
+ "UNX",
+ "GA",
+ "DMS",
+ "MO2",
+ "LA",
+ "NI",
+ "TE",
+ "THJ",
+ "NHE",
+ "HAE",
+ "MO1",
+ "DAO",
+ "3PE",
+ "LMU",
+ "DHJ",
+ "FLC",
+ "SAL",
+ "GAI",
+ "ORO",
+ "HEZ",
+ "TAM",
+ "TRA",
+ "NEX",
+ "CXS",
+ "LCP",
+ "HOH",
+ "OCN",
+ "PER",
+ "ACY",
+ "MH2",
+ "ARS",
+ "12P",
+ "L3P",
+ "PUT",
+ "IN",
+ "CS",
+ "NAW",
+ "SB",
+ "GUN",
+ "SX",
+ "CON",
+ "C2O",
+ "EMC",
+ "BO4",
+ "BNG",
+ "MN5",
+ "__O",
+ "K",
+ "CYN",
+ "H2S",
+ "MH3",
+ "YT3",
+ "P22",
+ "KO4",
+ "1AG",
+ "CE",
+ "IPL",
+ "PG6",
+ "MO5",
+ "F09",
+ "HO",
+ "AL",
+ "TRS",
+ "EOH",
+ "GCP",
+ "MSE",
+ "AKR",
+ "NCO",
+ "PO4",
+ "L2P",
+ "LDA",
+ "SIN",
+ "DMI",
+ "SM",
+ "DTD",
+ "SGM",
+ "DIO",
+ "PPI",
+ "DDQ",
+ "DPO",
+ "HCA",
+ "CO5",
+ "PD",
+ "OS",
+ "OH",
+ "NA6",
+ "NAG",
+ "W",
+ "ENC",
+ "NA5",
+ "LI1",
+ "P4C",
+ "GLV",
+ "DMF",
+ "ACT",
+ "BTB",
+ "6PL",
+ "BGL",
+ "OF1",
+ "N8E",
+ "LMT",
+ "THM",
+ "EU3",
+ "PGR",
+ "NA2",
+ "FOL",
+ "543",
+ "_CP",
+ "PEK",
+ "NSP",
+ "PEE",
+ "OCO",
+ "CHD",
+ "CO2",
+ "TBU",
+ "UMQ",
+ "MES",
+ "NH4",
+ "CD5",
+ "HTG",
+ "DEP",
+ "OC1",
+ "KDO",
+ "2PE",
+ "PE3",
+ "IOD",
+ "NDG",
+ "CL",
+ "HG",
+ "F",
+ "XE",
+ "TL",
+ "BA",
+ "LI",
+ "BR",
+ "TAU",
+ "TCA",
+ "SPD",
+ "SPM",
+ "SAR",
+ "SUC",
+ "PAM",
+ "SPH",
+ "BE7",
+ "P4G",
+ "OLC",
+ "OLB",
+ "LFA",
+ "D10",
+ "D12",
+ "DD9",
+ "HP6",
+ "R16",
+ "PX4",
+ "TRD",
+ "UND",
+ "FTT",
+ "MYR",
+ "RG1",
+ "IMD",
+ "DMN",
+ "KEN",
+ "C14",
+ "UPL",
+ "CMJ",
+ "ULI",
+ "MYS",
+ "TWT",
+ "M2M",
+ "P15",
+ "PG0",
+ "PEU",
+ "AE3",
+ "TOE",
+ "ME2",
+ "PE8",
+ "6JZ",
+ "7PE",
+ "P3G",
+ "7PG",
+ "PG5",
+ "16P",
+ "XPE",
+ "PGF",
+ "AE4",
+ "7E8",
+ "7E9",
+ "MVC",
+ "TAR",
+ "DMR",
+ "LMR",
+ "NER",
+ "02U",
+ "NGZ",
+ "LXB",
+ "A2G",
+ "BM3",
+ "NAA",
+ "NGA",
+ "LXZ",
+ "PX6",
+ "PA8",
+ "LPP",
+ "PX2",
+ "MYY",
+ "PX8",
+ "PD7",
+ "XP4",
+ "XPA",
+ "PEV",
+ "6PE",
+ "PEX",
+ "PEH",
+ "PTY",
+ "YB2",
+ "PGT",
+ "CN3",
+ "AGA",
+ "DGG",
+ "CD4",
+ "CN6",
+ "CDL",
+ "PG8",
+ "MGE",
+ "DTV",
+ "L44",
+ "L2C",
+ "4AG",
+ "B3H",
+ "1EM",
+ "DDR",
+ "I42",
+ "CNS",
+ "PC7",
+ "HGP",
+ "PC8",
+ "HGX",
+ "LIO",
+ "PLD",
+ "PC2",
+ "PCF",
+ "MC3",
+ "P1O",
+ "PLC",
+ "PC6",
+ "HSH",
+ "BXC",
+ "HSG",
+ "DPG",
+ "2DP",
+ "POV",
+ "PCW",
+ "GVT",
+ "CE9",
+ "CXE",
+ "C10",
+ "CE1",
+ "SPJ",
+ "SPZ",
+ "SPK",
+ "SPW",
+ "HT3",
+ "HTH",
+ "2OP",
+ "3NI",
+ "BO3",
+ "DET",
+ "D1D",
+ "SWE",
+ "SOG",
+]
diff --git a/plip/exchange/report.py b/plip/exchange/report.py
index 20f281e..8ea2130 100644
--- a/plip/exchange/report.py
+++ b/plip/exchange/report.py
@@ -11,7 +11,7 @@ from plip.structure.preparation import PDBComplex
class StructureReport:
"""Creates reports (xml or txt) for one structure/"""
- def __init__(self, mol: PDBComplex, outputprefix: str = 'report'):
+ def __init__(self, mol: PDBComplex, outputprefix: str = "report"):
self.mol = mol
self.excluded = self.mol.excluded
self.xmlreport = self.construct_xml_tree()
@@ -22,57 +22,75 @@ class StructureReport:
def construct_xml_tree(self):
"""Construct the basic XML tree"""
- report = et.Element('report')
- plipversion = et.SubElement(report, 'plipversion')
+ report = et.Element("report")
+ plipversion = et.SubElement(report, "plipversion")
plipversion.text = __version__
- date_of_creation = et.SubElement(report, 'date_of_creation')
+ date_of_creation = et.SubElement(report, "date_of_creation")
date_of_creation.text = time.strftime("%Y/%m/%d")
- citation_information = et.SubElement(report, 'citation_information')
- citation_information.text = "Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler. " \
- "Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi: 10.1093/nar/gkv315"
+ citation_information = et.SubElement(report, "citation_information")
+ citation_information.text = (
+ "Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler. "
+ "Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi: 10.1093/nar/gkv315"
+ )
- maintainer_information = et.SubElement(report, 'maintainer_information')
+ maintainer_information = et.SubElement(report, "maintainer_information")
maintainer_information.text = config.__maintainer__
- mode = et.SubElement(report, 'mode')
+ mode = et.SubElement(report, "mode")
if config.DNARECEPTOR:
- mode.text = 'dna_receptor'
+ mode.text = "dna_receptor"
else:
- mode.text = 'default'
- pdbid = et.SubElement(report, 'pdbid')
+ mode.text = "default"
+ pdbid = et.SubElement(report, "pdbid")
pdbid.text = self.mol.pymol_name.upper()
- filetype = et.SubElement(report, 'filetype')
+ filetype = et.SubElement(report, "filetype")
filetype.text = self.mol.filetype.upper()
- pdbfile = et.SubElement(report, 'pdbfile')
- pdbfile.text = self.mol.sourcefiles['pdbcomplex']
- pdbfixes = et.SubElement(report, 'pdbfixes')
- pdbfixes.text = str(self.mol.information['pdbfixes'])
- filename = et.SubElement(report, 'filename')
- filename.text = str(self.mol.sourcefiles.get('filename') or None)
- exligs = et.SubElement(report, 'excluded_ligands')
+ pdbfile = et.SubElement(report, "pdbfile")
+ pdbfile.text = self.mol.sourcefiles["pdbcomplex"]
+ pdbfixes = et.SubElement(report, "pdbfixes")
+ pdbfixes.text = str(self.mol.information["pdbfixes"])
+ filename = et.SubElement(report, "filename")
+ filename.text = str(self.mol.sourcefiles.get("filename") or None)
+ exligs = et.SubElement(report, "excluded_ligands")
for i, exlig in enumerate(self.excluded):
- e = et.SubElement(exligs, 'excluded_ligand', id=str(i + 1))
+ e = et.SubElement(exligs, "excluded_ligand", id=str(i + 1))
e.text = exlig
- covalent = et.SubElement(report, 'covlinkages')
+ covalent = et.SubElement(report, "covlinkages")
for i, covlinkage in enumerate(self.mol.covalent):
- e = et.SubElement(covalent, 'covlinkage', id=str(i + 1))
- f1 = et.SubElement(e, 'res1')
- f2 = et.SubElement(e, 'res2')
- f1.text = ":".join([covlinkage.id1, covlinkage.chain1, str(covlinkage.pos1)])
- f2.text = ":".join([covlinkage.id2, covlinkage.chain2, str(covlinkage.pos2)])
+ e = et.SubElement(covalent, "covlinkage", id=str(i + 1))
+ f1 = et.SubElement(e, "res1")
+ f2 = et.SubElement(e, "res2")
+ f1.text = ":".join(
+ [covlinkage.id1, covlinkage.chain1, str(covlinkage.pos1)]
+ )
+ f2.text = ":".join(
+ [covlinkage.id2, covlinkage.chain2, str(covlinkage.pos2)]
+ )
return report
def construct_txt_file(self):
"""Construct the header of the txt file"""
- textlines = ['Prediction of noncovalent interactions for PDB structure %s' % self.mol.pymol_name.upper(), ]
+ textlines = [
+ "Prediction of noncovalent interactions for PDB structure %s"
+ % self.mol.pymol_name.upper(),
+ ]
textlines.append("=" * len(textlines[0]))
- textlines.append('Created on %s using PLIP v%s\n' % (time.strftime("%Y/%m/%d"), __version__))
- textlines.append('If you are using PLIP in your work, please cite:')
- textlines.append('Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler.')
- textlines.append('Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi: 10.1093/nar/gkv315\n')
+ textlines.append(
+ "Created on %s using PLIP v%s\n" % (time.strftime("%Y/%m/%d"), __version__)
+ )
+ textlines.append("If you are using PLIP in your work, please cite:")
+ textlines.append(
+ "Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler."
+ )
+ textlines.append(
+ "Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi: 10.1093/nar/gkv315\n"
+ )
if len(self.excluded) != 0:
- textlines.append('Excluded molecules as ligands: %s\n' % ','.join([lig for lig in self.excluded]))
+ textlines.append(
+ "Excluded molecules as ligands: %s\n"
+ % ",".join([lig for lig in self.excluded])
+ )
if config.DNARECEPTOR:
- textlines.append('DNA/RNA in structure was chosen as the receptor part.\n')
+ textlines.append("DNA/RNA in structure was chosen as the receptor part.\n")
return textlines
def get_bindingsite_data(self):
@@ -80,32 +98,35 @@ class StructureReport:
for i, site in enumerate(sorted(self.mol.interaction_sets)):
s = self.mol.interaction_sets[site]
bindingsite = BindingSiteReport(s).generate_xml()
- bindingsite.set('id', str(i + 1))
- bindingsite.set('has_interactions', 'False')
+ bindingsite.set("id", str(i + 1))
+ bindingsite.set("has_interactions", "False")
self.xmlreport.insert(i + 1, bindingsite)
for itype in BindingSiteReport(s).generate_txt():
self.txtreport.append(itype)
if not s.no_interactions:
- bindingsite.set('has_interactions', 'True')
+ bindingsite.set("has_interactions", "True")
else:
- self.txtreport.append('No interactions detected.')
+ self.txtreport.append("No interactions detected.")
def write_xml(self, as_string=False):
"""Write the XML report"""
if not as_string:
- et.ElementTree(self.xmlreport).write('{}/{}.xml'.format(self.outpath, self.outputprefix), pretty_print=True,
- xml_declaration=True)
+ et.ElementTree(self.xmlreport).write(
+ "{}/{}.xml".format(self.outpath, self.outputprefix),
+ pretty_print=True,
+ xml_declaration=True,
+ )
else:
output = et.tostring(self.xmlreport, pretty_print=True)
- print(output.decode('utf8'))
+ print(output.decode("utf8"))
def write_txt(self, as_string=False):
"""Write the TXT report"""
if not as_string:
- with open('{}/{}.txt'.format(self.outpath, self.outputprefix), 'w') as f:
- [f.write(textline + '\n') for textline in self.txtreport]
+ with open("{}/{}.txt".format(self.outpath, self.outputprefix), "w") as f:
+ [f.write(textline + "\n") for textline in self.txtreport]
else:
- output = '\n'.join(self.txtreport)
+ output = "\n".join(self.txtreport)
print(output)
@@ -122,7 +143,9 @@ class BindingSiteReport:
self.ligand = self.complex.ligand
self.bindingsite = self.complex.bindingsite
self.output_path = self.complex.output_path
- self.bsid = ':'.join([self.ligand.hetid, self.ligand.chain, str(self.ligand.position)])
+ self.bsid = ":".join(
+ [self.ligand.hetid, self.ligand.chain, str(self.ligand.position)]
+ )
self.longname = self.ligand.longname
self.ligtype = self.ligand.type
self.bs_res = self.bindingsite.bs_res
@@ -137,163 +160,408 @@ class BindingSiteReport:
############################
self.hydrophobic_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'DIST', 'LIGCARBONIDX',
- 'PROTCARBONIDX', 'LIGCOO',
- 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "DIST",
+ "LIGCARBONIDX",
+ "PROTCARBONIDX",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.hydrophobic_info = []
for hydroph in self.complex.hydrophobic_contacts:
- self.hydrophobic_info.append((hydroph.resnr, hydroph.restype, hydroph.reschain, hydroph.resnr_l,
- hydroph.restype_l, hydroph.reschain_l, '%.2f' % hydroph.distance,
- hydroph.ligatom_orig_idx, hydroph.bsatom_orig_idx, hydroph.ligatom.coords,
- hydroph.bsatom.coords))
+ self.hydrophobic_info.append(
+ (
+ hydroph.resnr,
+ hydroph.restype,
+ hydroph.reschain,
+ hydroph.resnr_l,
+ hydroph.restype_l,
+ hydroph.reschain_l,
+ "%.2f" % hydroph.distance,
+ hydroph.ligatom_orig_idx,
+ hydroph.bsatom_orig_idx,
+ hydroph.ligatom.coords,
+ hydroph.bsatom.coords,
+ )
+ )
##################
# HYDROGEN BONDS #
##################
self.hbond_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'SIDECHAIN', 'DIST_H-A',
- 'DIST_D-A',
- 'DON_ANGLE',
- 'PROTISDON', 'DONORIDX', 'DONORTYPE', 'ACCEPTORIDX', 'ACCEPTORTYPE', 'LIGCOO', 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "SIDECHAIN",
+ "DIST_H-A",
+ "DIST_D-A",
+ "DON_ANGLE",
+ "PROTISDON",
+ "DONORIDX",
+ "DONORTYPE",
+ "ACCEPTORIDX",
+ "ACCEPTORTYPE",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.hbond_info = []
for hbond in self.complex.hbonds_pdon + self.complex.hbonds_ldon:
- ligatom, protatom = (hbond.a, hbond.d) if hbond.protisdon else (hbond.d, hbond.a)
- self.hbond_info.append((hbond.resnr, hbond.restype, hbond.reschain, hbond.resnr_l, hbond.restype_l,
- hbond.reschain_l, hbond.sidechain,
- '%.2f' % hbond.distance_ah, '%.2f' % hbond.distance_ad, '%.2f' % hbond.angle,
- hbond.protisdon, hbond.d_orig_idx, hbond.dtype, hbond.a_orig_idx, hbond.atype,
- ligatom.coords, protatom.coords))
+ ligatom, protatom = (
+ (hbond.a, hbond.d) if hbond.protisdon else (hbond.d, hbond.a)
+ )
+ self.hbond_info.append(
+ (
+ hbond.resnr,
+ hbond.restype,
+ hbond.reschain,
+ hbond.resnr_l,
+ hbond.restype_l,
+ hbond.reschain_l,
+ hbond.sidechain,
+ "%.2f" % hbond.distance_ah,
+ "%.2f" % hbond.distance_ad,
+ "%.2f" % hbond.angle,
+ hbond.protisdon,
+ hbond.d_orig_idx,
+ hbond.dtype,
+ hbond.a_orig_idx,
+ hbond.atype,
+ ligatom.coords,
+ protatom.coords,
+ )
+ )
#################
# WATER-BRIDGES #
#################
self.waterbridge_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'DIST_A-W', 'DIST_D-W',
- 'DON_ANGLE',
- 'WATER_ANGLE',
- 'PROTISDON', 'DONOR_IDX', 'DONORTYPE', 'ACCEPTOR_IDX', 'ACCEPTORTYPE', 'WATER_IDX',
- 'LIGCOO', 'PROTCOO', 'WATERCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "DIST_A-W",
+ "DIST_D-W",
+ "DON_ANGLE",
+ "WATER_ANGLE",
+ "PROTISDON",
+ "DONOR_IDX",
+ "DONORTYPE",
+ "ACCEPTOR_IDX",
+ "ACCEPTORTYPE",
+ "WATER_IDX",
+ "LIGCOO",
+ "PROTCOO",
+ "WATERCOO",
+ )
# The coordinate format is an exception here, since the interaction is not only between ligand and protein
self.waterbridge_info = []
for wbridge in self.complex.water_bridges:
- lig, prot = (wbridge.a, wbridge.d) if wbridge.protisdon else (wbridge.d, wbridge.a)
- self.waterbridge_info.append((wbridge.resnr, wbridge.restype, wbridge.reschain, wbridge.resnr_l,
- wbridge.restype_l, wbridge.reschain_l,
- '%.2f' % wbridge.distance_aw, '%.2f' % wbridge.distance_dw,
- '%.2f' % wbridge.d_angle, '%.2f' % wbridge.w_angle, wbridge.protisdon,
- wbridge.d_orig_idx, wbridge.dtype, wbridge.a_orig_idx, wbridge.atype,
- wbridge.water_orig_idx, lig.coords, prot.coords, wbridge.water.coords))
+ lig, prot = (
+ (wbridge.a, wbridge.d) if wbridge.protisdon else (wbridge.d, wbridge.a)
+ )
+ self.waterbridge_info.append(
+ (
+ wbridge.resnr,
+ wbridge.restype,
+ wbridge.reschain,
+ wbridge.resnr_l,
+ wbridge.restype_l,
+ wbridge.reschain_l,
+ "%.2f" % wbridge.distance_aw,
+ "%.2f" % wbridge.distance_dw,
+ "%.2f" % wbridge.d_angle,
+ "%.2f" % wbridge.w_angle,
+ wbridge.protisdon,
+ wbridge.d_orig_idx,
+ wbridge.dtype,
+ wbridge.a_orig_idx,
+ wbridge.atype,
+ wbridge.water_orig_idx,
+ lig.coords,
+ prot.coords,
+ wbridge.water.coords,
+ )
+ )
################
# SALT BRIDGES #
################
self.saltbridge_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'DIST', 'PROTISPOS',
- 'LIG_GROUP',
- 'LIG_IDX_LIST',
- 'LIGCOO', 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "DIST",
+ "PROTISPOS",
+ "LIG_GROUP",
+ "LIG_IDX_LIST",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.saltbridge_info = []
for sb in self.complex.saltbridge_lneg + self.complex.saltbridge_pneg:
if sb.protispos:
- group, ids = sb.negative.fgroup, [str(x) for x in sb.negative.atoms_orig_idx]
- self.saltbridge_info.append((sb.resnr, sb.restype, sb.reschain, sb.resnr_l, sb.restype_l, sb.reschain_l,
- '%.2f' % sb.distance, sb.protispos,
- group.capitalize(), ",".join(ids),
- tuple(sb.negative.center), tuple(sb.positive.center)))
+ group, ids = (
+ sb.negative.fgroup,
+ [str(x) for x in sb.negative.atoms_orig_idx],
+ )
+ self.saltbridge_info.append(
+ (
+ sb.resnr,
+ sb.restype,
+ sb.reschain,
+ sb.resnr_l,
+ sb.restype_l,
+ sb.reschain_l,
+ "%.2f" % sb.distance,
+ sb.protispos,
+ group.capitalize(),
+ ",".join(ids),
+ tuple(sb.negative.center),
+ tuple(sb.positive.center),
+ )
+ )
else:
- group, ids = sb.positive.fgroup, [str(x) for x in sb.positive.atoms_orig_idx]
- self.saltbridge_info.append((sb.resnr, sb.restype, sb.reschain, sb.resnr_l, sb.restype_l, sb.reschain_l,
- '%.2f' % sb.distance, sb.protispos,
- group.capitalize(), ",".join(ids),
- tuple(sb.positive.center), tuple(sb.negative.center)))
+ group, ids = (
+ sb.positive.fgroup,
+ [str(x) for x in sb.positive.atoms_orig_idx],
+ )
+ self.saltbridge_info.append(
+ (
+ sb.resnr,
+ sb.restype,
+ sb.reschain,
+ sb.resnr_l,
+ sb.restype_l,
+ sb.reschain_l,
+ "%.2f" % sb.distance,
+ sb.protispos,
+ group.capitalize(),
+ ",".join(ids),
+ tuple(sb.positive.center),
+ tuple(sb.negative.center),
+ )
+ )
###############
# PI-STACKING #
###############
self.pistacking_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'CENTDIST', 'ANGLE', 'OFFSET',
- 'TYPE',
- 'LIG_IDX_LIST', 'LIGCOO', 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "CENTDIST",
+ "ANGLE",
+ "OFFSET",
+ "TYPE",
+ "LIG_IDX_LIST",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.pistacking_info = []
for stack in self.complex.pistacking:
ids = [str(x) for x in stack.ligandring.atoms_orig_idx]
- self.pistacking_info.append((stack.resnr, stack.restype, stack.reschain, stack.resnr_l, stack.restype_l,
- stack.reschain_l, '%.2f' % stack.distance,
- '%.2f' % stack.angle, '%.2f' % stack.offset, stack.type, ",".join(ids),
- tuple(stack.ligandring.center), tuple(stack.proteinring.center)))
+ self.pistacking_info.append(
+ (
+ stack.resnr,
+ stack.restype,
+ stack.reschain,
+ stack.resnr_l,
+ stack.restype_l,
+ stack.reschain_l,
+ "%.2f" % stack.distance,
+ "%.2f" % stack.angle,
+ "%.2f" % stack.offset,
+ stack.type,
+ ",".join(ids),
+ tuple(stack.ligandring.center),
+ tuple(stack.proteinring.center),
+ )
+ )
##########################
# PI-CATION INTERACTIONS #
##########################
self.pication_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'DIST', 'OFFSET', 'PROTCHARGED',
- 'LIG_GROUP',
- 'LIG_IDX_LIST', 'LIGCOO', 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "DIST",
+ "OFFSET",
+ "PROTCHARGED",
+ "LIG_GROUP",
+ "LIG_IDX_LIST",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.pication_info = []
for picat in self.complex.pication_laro + self.complex.pication_paro:
if picat.protcharged:
ids = [str(x) for x in picat.ring.atoms_orig_idx]
- group = 'Aromatic'
- self.pication_info.append((picat.resnr, picat.restype, picat.reschain, picat.resnr_l, picat.restype_l,
- picat.reschain_l, '%.2f' % picat.distance,
- '%.2f' % picat.offset, picat.protcharged, group, ",".join(ids),
- tuple(picat.ring.center), tuple(picat.charge.center)))
+ group = "Aromatic"
+ self.pication_info.append(
+ (
+ picat.resnr,
+ picat.restype,
+ picat.reschain,
+ picat.resnr_l,
+ picat.restype_l,
+ picat.reschain_l,
+ "%.2f" % picat.distance,
+ "%.2f" % picat.offset,
+ picat.protcharged,
+ group,
+ ",".join(ids),
+ tuple(picat.ring.center),
+ tuple(picat.charge.center),
+ )
+ )
else:
ids = [str(x) for x in picat.charge.atoms_orig_idx]
group = picat.charge.fgroup
- self.pication_info.append((picat.resnr, picat.restype, picat.reschain, picat.resnr_l, picat.restype_l,
- picat.reschain_l, '%.2f' % picat.distance,
- '%.2f' % picat.offset, picat.protcharged, group, ",".join(ids),
- tuple(picat.charge.center), tuple(picat.ring.center)))
+ self.pication_info.append(
+ (
+ picat.resnr,
+ picat.restype,
+ picat.reschain,
+ picat.resnr_l,
+ picat.restype_l,
+ picat.reschain_l,
+ "%.2f" % picat.distance,
+ "%.2f" % picat.offset,
+ picat.protcharged,
+ group,
+ ",".join(ids),
+ tuple(picat.charge.center),
+ tuple(picat.ring.center),
+ )
+ )
#################
# HALOGEN BONDS #
#################
self.halogen_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'SIDECHAIN', 'DIST',
- 'DON_ANGLE',
- 'ACC_ANGLE',
- 'DON_IDX', 'DONORTYPE', 'ACC_IDX', 'ACCEPTORTYPE', 'LIGCOO', 'PROTCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "SIDECHAIN",
+ "DIST",
+ "DON_ANGLE",
+ "ACC_ANGLE",
+ "DON_IDX",
+ "DONORTYPE",
+ "ACC_IDX",
+ "ACCEPTORTYPE",
+ "LIGCOO",
+ "PROTCOO",
+ )
self.halogen_info = []
for halogen in self.complex.halogen_bonds:
- self.halogen_info.append((halogen.resnr, halogen.restype, halogen.reschain, halogen.resnr_l,
- halogen.restype_l, halogen.reschain_l, halogen.sidechain,
- '%.2f' % halogen.distance, '%.2f' % halogen.don_angle, '%.2f' % halogen.acc_angle,
- halogen.don_orig_idx, halogen.donortype,
- halogen.acc_orig_idx, halogen.acctype,
- halogen.acc.o.coords, halogen.don.x.coords))
+ self.halogen_info.append(
+ (
+ halogen.resnr,
+ halogen.restype,
+ halogen.reschain,
+ halogen.resnr_l,
+ halogen.restype_l,
+ halogen.reschain_l,
+ halogen.sidechain,
+ "%.2f" % halogen.distance,
+ "%.2f" % halogen.don_angle,
+ "%.2f" % halogen.acc_angle,
+ halogen.don_orig_idx,
+ halogen.donortype,
+ halogen.acc_orig_idx,
+ halogen.acctype,
+ halogen.acc.o.coords,
+ halogen.don.x.coords,
+ )
+ )
###################
# METAL COMPLEXES #
###################
self.metal_features = (
- 'RESNR', 'RESTYPE', 'RESCHAIN', 'RESNR_LIG', 'RESTYPE_LIG', 'RESCHAIN_LIG', 'METAL_IDX', 'METAL_TYPE',
- 'TARGET_IDX', 'TARGET_TYPE',
- 'COORDINATION', 'DIST', 'LOCATION', 'RMS', 'GEOMETRY', 'COMPLEXNUM', 'METALCOO',
- 'TARGETCOO')
+ "RESNR",
+ "RESTYPE",
+ "RESCHAIN",
+ "RESNR_LIG",
+ "RESTYPE_LIG",
+ "RESCHAIN_LIG",
+ "METAL_IDX",
+ "METAL_TYPE",
+ "TARGET_IDX",
+ "TARGET_TYPE",
+ "COORDINATION",
+ "DIST",
+ "LOCATION",
+ "RMS",
+ "GEOMETRY",
+ "COMPLEXNUM",
+ "METALCOO",
+ "TARGETCOO",
+ )
self.metal_info = []
# Coordinate format here is non-standard since the interaction partner can be either ligand or protein
for m in self.complex.metal_complexes:
self.metal_info.append(
- (m.resnr, m.restype, m.reschain, m.resnr_l, m.restype_l, m.reschain_l, m.metal_orig_idx, m.metal_type,
- m.target_orig_idx, m.target_type, m.coordination_num, '%.2f' % m.distance,
- m.location, '%.2f' % m.rms, m.geometry, str(m.complexnum), m.metal.coords,
- m.target.atom.coords))
+ (
+ m.resnr,
+ m.restype,
+ m.reschain,
+ m.resnr_l,
+ m.restype_l,
+ m.reschain_l,
+ m.metal_orig_idx,
+ m.metal_type,
+ m.target_orig_idx,
+ m.target_type,
+ m.coordination_num,
+ "%.2f" % m.distance,
+ m.location,
+ "%.2f" % m.rms,
+ m.geometry,
+ str(m.complexnum),
+ m.metal.coords,
+ m.target.atom.coords,
+ )
+ )
def write_section(self, name, features, info, f):
"""Provides formatting for one section (e.g. hydrogen bonds)"""
if not len(info) == 0:
- f.write('\n\n### %s ###\n' % name)
- f.write('%s\n' % '\t'.join(features))
+ f.write("\n\n### %s ###\n" % name)
+ f.write("%s\n" % "\t".join(features))
for line in info:
- f.write('%s\n' % '\t'.join(map(str, line)))
+ f.write("%s\n" % "\t".join(map(str, line)))
def rst_table(self, array):
"""Given an array, the function formats and returns and table in rST format."""
@@ -305,62 +573,77 @@ class BindingSiteReport:
cell_dict[j] = []
cell_dict[j].append(val)
for item in cell_dict:
- cell_dict[item] = max([len(x) for x in cell_dict[item]]) + 1 # Contains adapted width for each column
+ cell_dict[item] = (
+ max([len(x) for x in cell_dict[item]]) + 1
+ ) # Contains adapted width for each column
# Format top line
num_cols = len(array[0])
- form = '+'
+ form = "+"
for col in range(num_cols):
- form += (cell_dict[col] + 1) * '-'
- form += '+'
- form += '\n'
+ form += (cell_dict[col] + 1) * "-"
+ form += "+"
+ form += "\n"
# Format values
for i, row in enumerate(array):
- form += '| '
+ form += "| "
for j, val in enumerate(row):
cell_width = cell_dict[j]
- form += str(val) + (cell_width - len(val)) * ' ' + '| '
+ form += str(val) + (cell_width - len(val)) * " " + "| "
form.rstrip()
- form += '\n'
+ form += "\n"
# Seperation lines
- form += '+'
+ form += "+"
if i == 0:
- sign = '='
+ sign = "="
else:
- sign = '-'
+ sign = "-"
for col in range(num_cols):
form += (cell_dict[col] + 1) * sign
- form += '+'
- form += '\n'
+ form += "+"
+ form += "\n"
return form
def generate_txt(self):
"""Generates an flat text report for a single binding site"""
txt = []
- titletext = '%s (%s) - %s' % (self.bsid, self.longname, self.ligtype)
+ titletext = "%s (%s) - %s" % (self.bsid, self.longname, self.ligtype)
txt.append(titletext)
for i, member in enumerate(self.lig_members[1:]):
- txt.append(' + %s' % ":".join(str(element) for element in member))
+ txt.append(" + %s" % ":".join(str(element) for element in member))
txt.append("-" * len(titletext))
- txt.append("Interacting chain(s): %s\n" % ','.join([chain for chain in self.interacting_chains]))
- for section in [['Hydrophobic Interactions', self.hydrophobic_features, self.hydrophobic_info],
- ['Hydrogen Bonds', self.hbond_features, self.hbond_info],
- ['Water Bridges', self.waterbridge_features, self.waterbridge_info],
- ['Salt Bridges', self.saltbridge_features, self.saltbridge_info],
- ['pi-Stacking', self.pistacking_features, self.pistacking_info],
- ['pi-Cation Interactions', self.pication_features, self.pication_info],
- ['Halogen Bonds', self.halogen_features, self.halogen_info],
- ['Metal Complexes', self.metal_features, self.metal_info]]:
+ txt.append(
+ "Interacting chain(s): %s\n"
+ % ",".join([chain for chain in self.interacting_chains])
+ )
+ for section in [
+ [
+ "Hydrophobic Interactions",
+ self.hydrophobic_features,
+ self.hydrophobic_info,
+ ],
+ ["Hydrogen Bonds", self.hbond_features, self.hbond_info],
+ ["Water Bridges", self.waterbridge_features, self.waterbridge_info],
+ ["Salt Bridges", self.saltbridge_features, self.saltbridge_info],
+ ["pi-Stacking", self.pistacking_features, self.pistacking_info],
+ ["pi-Cation Interactions", self.pication_features, self.pication_info],
+ ["Halogen Bonds", self.halogen_features, self.halogen_info],
+ ["Metal Complexes", self.metal_features, self.metal_info],
+ ]:
iname, features, interaction_information = section
# Sort results first by res number, then by distance and finally ligand coordinates to get a unique order
- interaction_information = sorted(interaction_information, key=itemgetter(0, 2, -2))
+ interaction_information = sorted(
+ interaction_information, key=itemgetter(0, 2, -2)
+ )
if not len(interaction_information) == 0:
- txt.append('\n**%s**' % iname)
- table = [features, ]
+ txt.append("\n**%s**" % iname)
+ table = [
+ features,
+ ]
for single_contact in interaction_information:
values = []
for x in single_contact:
@@ -372,122 +655,185 @@ class BindingSiteReport:
values.append(str(x))
table.append(values)
txt.append(self.rst_table(table))
- txt.append('\n')
+ txt.append("\n")
return txt
def generate_xml(self):
"""Generates an XML-formatted report for a single binding site"""
- report = et.Element('bindingsite')
- identifiers = et.SubElement(report, 'identifiers')
- longname = et.SubElement(identifiers, 'longname')
- ligtype = et.SubElement(identifiers, 'ligtype')
- hetid = et.SubElement(identifiers, 'hetid')
- chain = et.SubElement(identifiers, 'chain')
- position = et.SubElement(identifiers, 'position')
- composite = et.SubElement(identifiers, 'composite')
- members = et.SubElement(identifiers, 'members')
- smiles = et.SubElement(identifiers, 'smiles')
- inchikey = et.SubElement(identifiers, 'inchikey')
+ report = et.Element("bindingsite")
+ identifiers = et.SubElement(report, "identifiers")
+ longname = et.SubElement(identifiers, "longname")
+ ligtype = et.SubElement(identifiers, "ligtype")
+ hetid = et.SubElement(identifiers, "hetid")
+ chain = et.SubElement(identifiers, "chain")
+ position = et.SubElement(identifiers, "position")
+ composite = et.SubElement(identifiers, "composite")
+ members = et.SubElement(identifiers, "members")
+ smiles = et.SubElement(identifiers, "smiles")
+ inchikey = et.SubElement(identifiers, "inchikey")
# Ligand properties. Number of (unpaired) functional atoms and rings.
- lig_properties = et.SubElement(report, 'lig_properties')
- num_heavy_atoms = et.SubElement(lig_properties, 'num_heavy_atoms')
- num_hbd = et.SubElement(lig_properties, 'num_hbd')
+ lig_properties = et.SubElement(report, "lig_properties")
+ num_heavy_atoms = et.SubElement(lig_properties, "num_heavy_atoms")
+ num_hbd = et.SubElement(lig_properties, "num_hbd")
num_hbd.text = str(self.ligand.num_hbd)
- num_unpaired_hbd = et.SubElement(lig_properties, 'num_unpaired_hbd')
+ num_unpaired_hbd = et.SubElement(lig_properties, "num_unpaired_hbd")
num_unpaired_hbd.text = str(self.complex.num_unpaired_hbd)
- num_hba = et.SubElement(lig_properties, 'num_hba')
+ num_hba = et.SubElement(lig_properties, "num_hba")
num_hba.text = str(self.ligand.num_hba)
- num_unpaired_hba = et.SubElement(lig_properties, 'num_unpaired_hba')
+ num_unpaired_hba = et.SubElement(lig_properties, "num_unpaired_hba")
num_unpaired_hba.text = str(self.complex.num_unpaired_hba)
- num_hal = et.SubElement(lig_properties, 'num_hal')
+ num_hal = et.SubElement(lig_properties, "num_hal")
num_hal.text = str(self.ligand.num_hal)
- num_unpaired_hal = et.SubElement(lig_properties, 'num_unpaired_hal')
+ num_unpaired_hal = et.SubElement(lig_properties, "num_unpaired_hal")
num_unpaired_hal.text = str(self.complex.num_unpaired_hal)
- num_aromatic_rings = et.SubElement(lig_properties, 'num_aromatic_rings')
+ num_aromatic_rings = et.SubElement(lig_properties, "num_aromatic_rings")
num_aromatic_rings.text = str(self.ligand.num_rings)
- num_rot_bonds = et.SubElement(lig_properties, 'num_rotatable_bonds')
+ num_rot_bonds = et.SubElement(lig_properties, "num_rotatable_bonds")
num_rot_bonds.text = str(self.ligand.num_rot_bonds)
- molweight = et.SubElement(lig_properties, 'molweight')
+ molweight = et.SubElement(lig_properties, "molweight")
molweight.text = str(self.ligand.molweight)
- logp = et.SubElement(lig_properties, 'logp')
+ logp = et.SubElement(lig_properties, "logp")
logp.text = str(self.ligand.logp)
- ichains = et.SubElement(report, 'interacting_chains')
- bsresidues = et.SubElement(report, 'bs_residues')
+ ichains = et.SubElement(report, "interacting_chains")
+ bsresidues = et.SubElement(report, "bs_residues")
for i, ichain in enumerate(self.interacting_chains):
- c = et.SubElement(ichains, 'interacting_chain', id=str(i + 1))
+ c = et.SubElement(ichains, "interacting_chain", id=str(i + 1))
c.text = ichain
for i, bsres in enumerate(self.bs_res):
- contact = 'True' if bsres in self.bs_res_interacting else 'False'
- distance = '%.1f' % self.min_dist[bsres][0]
+ contact = "True" if bsres in self.bs_res_interacting else "False"
+ distance = "%.1f" % self.min_dist[bsres][0]
aatype = self.min_dist[bsres][1]
- c = et.SubElement(bsresidues, 'bs_residue', id=str(i + 1), contact=contact, min_dist=distance, aa=aatype)
+ c = et.SubElement(
+ bsresidues,
+ "bs_residue",
+ id=str(i + 1),
+ contact=contact,
+ min_dist=distance,
+ aa=aatype,
+ )
c.text = bsres
- hetid.text, chain.text, position.text = self.ligand.hetid, self.ligand.chain, str(self.ligand.position)
- composite.text = 'True' if len(self.lig_members) > 1 else 'False'
+ hetid.text, chain.text, position.text = (
+ self.ligand.hetid,
+ self.ligand.chain,
+ str(self.ligand.position),
+ )
+ composite.text = "True" if len(self.lig_members) > 1 else "False"
longname.text = self.longname
ligtype.text = self.ligtype
smiles.text = self.ligand.smiles
inchikey.text = self.ligand.inchikey
- num_heavy_atoms.text = str(self.ligand.heavy_atoms) # Number of heavy atoms in ligand
+ num_heavy_atoms.text = str(
+ self.ligand.heavy_atoms
+ ) # Number of heavy atoms in ligand
for i, member in enumerate(self.lig_members):
bsid = ":".join(str(element) for element in member)
- m = et.SubElement(members, 'member', id=str(i + 1))
+ m = et.SubElement(members, "member", id=str(i + 1))
m.text = bsid
- interactions = et.SubElement(report, 'interactions')
+ interactions = et.SubElement(report, "interactions")
def format_interactions(element_name, features, interaction_information):
"""Returns a formatted element with interaction information."""
interaction = et.Element(element_name)
# Sort results first by res number, then by distance and finally ligand coordinates to get a unique order
- interaction_information = sorted(interaction_information, key=itemgetter(0, 2, -2))
+ interaction_information = sorted(
+ interaction_information, key=itemgetter(0, 2, -2)
+ )
for j, single_contact in enumerate(interaction_information):
- if not element_name == 'metal_complexes':
- new_contact = et.SubElement(interaction, element_name[:-1], id=str(j + 1))
+ if not element_name == "metal_complexes":
+ new_contact = et.SubElement(
+ interaction, element_name[:-1], id=str(j + 1)
+ )
else: # Metal Complex[es]
- new_contact = et.SubElement(interaction, element_name[:-2], id=str(j + 1))
+ new_contact = et.SubElement(
+ interaction, element_name[:-2], id=str(j + 1)
+ )
for i, feature in enumerate(single_contact):
# Just assign the value unless it's an atom list, use subelements in this case
- if features[i] == 'LIG_IDX_LIST':
+ if features[i] == "LIG_IDX_LIST":
feat = et.SubElement(new_contact, features[i].lower())
- for k, atm_idx in enumerate(feature.split(',')):
- idx = et.SubElement(feat, 'idx', id=str(k + 1))
+ for k, atm_idx in enumerate(feature.split(",")):
+ idx = et.SubElement(feat, "idx", id=str(k + 1))
idx.text = str(atm_idx)
- elif features[i].endswith('COO'):
+ elif features[i].endswith("COO"):
feat = et.SubElement(new_contact, features[i].lower())
xc, yc, zc = feature
- xcoo = et.SubElement(feat, 'x')
- xcoo.text = '%.3f' % xc
- ycoo = et.SubElement(feat, 'y')
- ycoo.text = '%.3f' % yc
- zcoo = et.SubElement(feat, 'z')
- zcoo.text = '%.3f' % zc
+ xcoo = et.SubElement(feat, "x")
+ xcoo.text = "%.3f" % xc
+ ycoo = et.SubElement(feat, "y")
+ ycoo.text = "%.3f" % yc
+ zcoo = et.SubElement(feat, "z")
+ zcoo.text = "%.3f" % zc
else:
feat = et.SubElement(new_contact, features[i].lower())
feat.text = str(feature)
return interaction
- interactions.append(format_interactions('hydrophobic_interactions', self.hydrophobic_features,
- self.hydrophobic_info))
- interactions.append(format_interactions('hydrogen_bonds', self.hbond_features, self.hbond_info))
- interactions.append(format_interactions('water_bridges', self.waterbridge_features, self.waterbridge_info))
- interactions.append(format_interactions('salt_bridges', self.saltbridge_features, self.saltbridge_info))
- interactions.append(format_interactions('pi_stacks', self.pistacking_features, self.pistacking_info))
- interactions.append(format_interactions('pi_cation_interactions', self.pication_features, self.pication_info))
- interactions.append(format_interactions('halogen_bonds', self.halogen_features, self.halogen_info))
- interactions.append(format_interactions('metal_complexes', self.metal_features, self.metal_info))
+ interactions.append(
+ format_interactions(
+ "hydrophobic_interactions",
+ self.hydrophobic_features,
+ self.hydrophobic_info,
+ )
+ )
+ interactions.append(
+ format_interactions("hydrogen_bonds", self.hbond_features, self.hbond_info)
+ )
+ interactions.append(
+ format_interactions(
+ "water_bridges", self.waterbridge_features, self.waterbridge_info
+ )
+ )
+ interactions.append(
+ format_interactions(
+ "salt_bridges", self.saltbridge_features, self.saltbridge_info
+ )
+ )
+ interactions.append(
+ format_interactions(
+ "pi_stacks", self.pistacking_features, self.pistacking_info
+ )
+ )
+ interactions.append(
+ format_interactions(
+ "pi_cation_interactions", self.pication_features, self.pication_info
+ )
+ )
+ interactions.append(
+ format_interactions(
+ "halogen_bonds", self.halogen_features, self.halogen_info
+ )
+ )
+ interactions.append(
+ format_interactions("metal_complexes", self.metal_features, self.metal_info)
+ )
# Mappings
- mappings = et.SubElement(report, 'mappings')
- smiles_to_pdb = et.SubElement(mappings, 'smiles_to_pdb') # SMILES numbering to PDB file numbering (atoms)
- bsid = ':'.join([self.ligand.hetid, self.ligand.chain, str(self.ligand.position)])
+ mappings = et.SubElement(report, "mappings")
+ smiles_to_pdb = et.SubElement(
+ mappings, "smiles_to_pdb"
+ ) # SMILES numbering to PDB file numbering (atoms)
+ bsid = ":".join(
+ [self.ligand.hetid, self.ligand.chain, str(self.ligand.position)]
+ )
if self.ligand.atomorder is not None:
- smiles_to_pdb_map = [(key, self.ligand.Mapper.mapid(self.ligand.can_to_pdb[key],
- mtype='protein', bsid=bsid)) for key in
- self.ligand.can_to_pdb]
- smiles_to_pdb.text = ','.join([str(mapping[0]) + ':' + str(mapping[1]) for mapping in smiles_to_pdb_map])
+ smiles_to_pdb_map = [
+ (
+ key,
+ self.ligand.Mapper.mapid(
+ self.ligand.can_to_pdb[key], mtype="protein", bsid=bsid
+ ),
+ )
+ for key in self.ligand.can_to_pdb
+ ]
+ smiles_to_pdb.text = ",".join(
+ [
+ str(mapping[0]) + ":" + str(mapping[1])
+ for mapping in smiles_to_pdb_map
+ ]
+ )
else:
- smiles_to_pdb.text = ''
+ smiles_to_pdb.text = ""
return report
diff --git a/plip/plipcmd.py b/plip/plipcmd.py
index f7dffab..6b4a884 100644
--- a/plip/plipcmd.py
+++ b/plip/plipcmd.py
@@ -25,12 +25,14 @@ from plip.exchange.webservices import fetch_pdb
from plip.structure.preparation import create_folder_if_not_exists, extract_pdbid
from plip.structure.preparation import tilde_expansion, PDBComplex
-description = f"The Protein-Ligand Interaction Profiler (PLIP) {__version__}" \
- "is a command-line based tool to analyze interactions in a protein-ligand complex. " \
- "If you are using PLIP in your work, please cite: " \
- "Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler. " \
- "Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi:10.1093/nar/gkv315" \
- f"Supported and maintained by: {config.__maintainer__}"
+description = (
+ f"The Protein-Ligand Interaction Profiler (PLIP) {__version__}"
+ "is a command-line based tool to analyze interactions in a protein-ligand complex. "
+ "If you are using PLIP in your work, please cite: "
+ "Salentin,S. et al. PLIP: fully automated protein-ligand interaction profiler. "
+ "Nucl. Acids Res. (1 July 2015) 43 (W1): W443-W447. doi:10.1093/nar/gkv315"
+ f"Supported and maintained by: {config.__maintainer__}"
+)
def threshold_limiter(aparser, arg):
@@ -40,13 +42,13 @@ def threshold_limiter(aparser, arg):
return arg
-def process_pdb(pdbfile, outpath, as_string=False, outputprefix='report'):
+def process_pdb(pdbfile, outpath, as_string=False, outputprefix="report"):
"""Analysis of a single PDB file. Can generate textual reports XML, PyMOL session files and images as output."""
if not as_string:
- pdb_file_name = pdbfile.split('/')[-1]
- startmessage = f'starting analysis of {pdb_file_name}'
+ pdb_file_name = pdbfile.split("/")[-1]
+ startmessage = f"starting analysis of {pdb_file_name}"
else:
- startmessage = 'starting analysis from STDIN'
+ startmessage = "starting analysis from STDIN"
logger.info(startmessage)
mol = PDBComplex()
mol.output_path = outpath
@@ -68,10 +70,16 @@ def process_pdb(pdbfile, outpath, as_string=False, outputprefix='report'):
if config.PYMOL or config.PICS:
from plip.visualization.visualize import visualize_in_pymol
- complexes = [VisualizerData(mol, site) for site in sorted(mol.interaction_sets)
- if not len(mol.interaction_sets[site].interacting_res) == 0]
+
+ complexes = [
+ VisualizerData(mol, site)
+ for site in sorted(mol.interaction_sets)
+ if not len(mol.interaction_sets[site].interacting_res) == 0
+ ]
if config.MAXTHREADS > 1:
- logger.info(f'generating visualizations in parallel on {config.MAXTHREADS} cores')
+ logger.info(
+ f"generating visualizations in parallel on {config.MAXTHREADS} cores"
+ )
parfn = parallel_fn(visualize_in_pymol)
parfn(complexes, processes=config.MAXTHREADS)
else:
@@ -89,19 +97,22 @@ def download_structure(inputpdbid):
Checks for validity of ID and handles error while downloading.
Returns the path of the downloaded file."""
try:
- if len(inputpdbid) != 4 or extract_pdbid(inputpdbid.lower()) == 'UnknownProtein':
- logger.error(f'invalid PDB-ID (wrong format): {inputpdbid}')
+ if (
+ len(inputpdbid) != 4
+ or extract_pdbid(inputpdbid.lower()) == "UnknownProtein"
+ ):
+ logger.error(f"invalid PDB-ID (wrong format): {inputpdbid}")
sys.exit(1)
pdbfile, pdbid = fetch_pdb(inputpdbid.lower())
- pdbpath = tilde_expansion('%s/%s.pdb' % (config.BASEPATH.rstrip('/'), pdbid))
+ pdbpath = tilde_expansion("%s/%s.pdb" % (config.BASEPATH.rstrip("/"), pdbid))
create_folder_if_not_exists(config.BASEPATH)
- with open(pdbpath, 'w') as g:
+ with open(pdbpath, "w") as g:
g.write(pdbfile)
- logger.info(f'file downloaded as {pdbpath}')
+ logger.info(f"file downloaded as {pdbpath}")
return pdbpath, pdbid
except ValueError: # Invalid PDB ID, cannot fetch from RCBS server
- logger.error(f'PDB-ID does not exist: {inputpdbid}')
+ logger.error(f"PDB-ID does not exist: {inputpdbid}")
sys.exit(1)
@@ -111,9 +122,9 @@ def remove_duplicates(slist):
unique = list(set(slist))
difference = len(slist) - len(unique)
if difference == 1:
- logger.info('removed one duplicate entry from input list')
+ logger.info("removed one duplicate entry from input list")
if difference > 1:
- logger.info(f'Removed {difference} duplicate entries from input list')
+ logger.info(f"Removed {difference} duplicate entries from input list")
return unique
@@ -122,9 +133,9 @@ def run_analysis(inputstructs, inputpdbids):
pdbid, pdbpath = None, None
# @todo For multiprocessing, implement better stacktracing for errors
# Print title and version
- logger.info(f'Protein-Ligand Interaction Profiler (PLIP) {__version__}')
- logger.info(f'brought to you by: {config.__maintainer__}')
- logger.info(f'please cite: https://www.doi.org/10.1093/nar/gkv315')
+ logger.info(f"Protein-Ligand Interaction Profiler (PLIP) {__version__}")
+ logger.info(f"brought to you by: {config.__maintainer__}")
+ logger.info(f"please cite: https://www.doi.org/10.1093/nar/gkv315")
output_prefix = config.OUTPUTFILENAME
if inputstructs is not None: # Process PDB file(s)
@@ -132,114 +143,258 @@ def run_analysis(inputstructs, inputpdbids):
inputstructs = remove_duplicates(inputstructs)
read_from_stdin = False
for inputstruct in inputstructs:
- if inputstruct == '-':
+ if inputstruct == "-":
inputstruct = sys.stdin.read()
read_from_stdin = True
if config.RAWSTRING:
if sys.version_info < (3,):
- inputstruct = bytes(inputstruct).decode('unicode_escape')
+ inputstruct = bytes(inputstruct).decode("unicode_escape")
else:
- inputstruct = bytes(inputstruct, 'utf8').decode('unicode_escape')
+ inputstruct = bytes(inputstruct, "utf8").decode(
+ "unicode_escape"
+ )
else:
if os.path.getsize(inputstruct) == 0:
- logger.error('empty PDB file')
+ logger.error("empty PDB file")
sys.exit(1)
if num_structures > 1:
- basename = inputstruct.split('.')[-2].split('/')[-1]
- config.OUTPATH = '/'.join([config.BASEPATH, basename])
- output_prefix = 'report'
- process_pdb(inputstruct, config.OUTPATH, as_string=read_from_stdin, outputprefix=output_prefix)
+ basename = inputstruct.split(".")[-2].split("/")[-1]
+ config.OUTPATH = "/".join([config.BASEPATH, basename])
+ output_prefix = "report"
+ process_pdb(
+ inputstruct,
+ config.OUTPATH,
+ as_string=read_from_stdin,
+ outputprefix=output_prefix,
+ )
else: # Try to fetch the current PDB structure(s) directly from the RCBS server
num_pdbids = len(inputpdbids)
inputpdbids = remove_duplicates(inputpdbids)
for inputpdbid in inputpdbids:
pdbpath, pdbid = download_structure(inputpdbid)
if num_pdbids > 1:
- config.OUTPATH = '/'.join([config.BASEPATH, pdbid[1:3].upper(), pdbid.upper()])
- output_prefix = 'report'
+ config.OUTPATH = "/".join(
+ [config.BASEPATH, pdbid[1:3].upper(), pdbid.upper()]
+ )
+ output_prefix = "report"
process_pdb(pdbpath, config.OUTPATH, outputprefix=output_prefix)
if (pdbid is not None or inputstructs is not None) and config.BASEPATH is not None:
- if config.BASEPATH in ['.', './']:
- logger.info('finished analysis, find the result files in the working directory')
+ if config.BASEPATH in [".", "./"]:
+ logger.info(
+ "finished analysis, find the result files in the working directory"
+ )
else:
- logger.info(f'finished analysis, find the result files in {config.BASEPATH}')
+ logger.info(
+ f"finished analysis, find the result files in {config.BASEPATH}"
+ )
def main():
"""Parse command line arguments and start main script for analysis."""
parser = ArgumentParser(prog="PLIP", description=description)
- pdbstructure = parser.add_mutually_exclusive_group(required=True) # Needs either PDB ID or file
+ pdbstructure = parser.add_mutually_exclusive_group(
+ required=True
+ ) # Needs either PDB ID or file
# '-' as file name reads from stdin
- pdbstructure.add_argument("-f", "--file", dest="input", nargs="+", help="Set input file, '-' reads from stdin")
+ pdbstructure.add_argument(
+ "-f",
+ "--file",
+ dest="input",
+ nargs="+",
+ help="Set input file, '-' reads from stdin",
+ )
pdbstructure.add_argument("-i", "--input", dest="pdbid", nargs="+")
- outputgroup = parser.add_mutually_exclusive_group(required=False) # Needs either outpath or stdout
+ outputgroup = parser.add_mutually_exclusive_group(
+ required=False
+ ) # Needs either outpath or stdout
outputgroup.add_argument("-o", "--out", dest="outpath", default="./")
- outputgroup.add_argument("-O", "--stdout", dest="stdout", action="store_true", default=False,
- help="Write to stdout instead of file")
- parser.add_argument("--rawstring", dest="use_raw_string", default=False, action="store_true",
- help="Use Python raw strings for stdin")
- parser.add_argument("-v", "--verbose", dest="verbose", default=False, help="Turn on verbose mode",
- action="store_true")
- parser.add_argument("-q", "--quiet", dest="quiet", default=False, help="Turn on quiet mode", action="store_true")
- parser.add_argument("-s", "--silent", dest="silent", default=False, help="Turn on silent mode", action="store_true")
- parser.add_argument("-p", "--pics", dest="pics", default=False, help="Additional pictures", action="store_true")
- parser.add_argument("-x", "--xml", dest="xml", default=False, help="Generate report file in XML format",
- action="store_true")
- parser.add_argument("-t", "--txt", dest="txt", default=False, help="Generate report file in TXT (RST) format",
- action="store_true")
- parser.add_argument("-y", "--pymol", dest="pymol", default=False, help="Additional PyMOL session files",
- action="store_true")
- parser.add_argument("--maxthreads", dest="maxthreads", default=multiprocessing.cpu_count(),
- help="Set maximum number of main threads (number of binding sites processed simultaneously)."
- "If not set, PLIP uses all available CPUs if possible.",
- type=int)
- parser.add_argument("--breakcomposite", dest="breakcomposite", default=False,
- help="Don't combine ligand fragments with covalent bonds but treat them as single ligands for the analysis.",
- action="store_true")
- parser.add_argument("--altlocation", dest="altlocation", default=False,
- help="Also consider alternate locations for atoms (e.g. alternate conformations).",
- action="store_true")
- parser.add_argument("--nofix", dest="nofix", default=False,
- help="Turns off fixing of PDB files.",
- action="store_true")
- parser.add_argument("--nofixfile", dest="nofixfile", default=False,
- help="Turns off writing files for fixed PDB files.",
- action="store_true")
- parser.add_argument("--nopdbcanmap", dest="nopdbcanmap", default=False,
- help="Turns off calculation of mapping between canonical and PDB atom order for ligands.",
- action="store_true")
- parser.add_argument("--dnareceptor", dest="dnareceptor", default=False,
- help="Uses the DNA instead of the protein as a receptor for interactions.",
- action="store_true")
- parser.add_argument("--name", dest="outputfilename", default="report",
- help="Set a filename for the report TXT and XML files. Will only work when processing single structures.")
- ligandtype = parser.add_mutually_exclusive_group() # Either peptide/inter or intra mode
- ligandtype.add_argument("--peptides", "--inter", dest="peptides", default=[],
- help="Allows to define one or multiple chains as peptide ligands or to detect inter-chain contacts",
- nargs="+")
- ligandtype.add_argument("--intra", dest="intra", help="Allows to define one chain to analyze intra-chain contacts.")
- parser.add_argument("--keepmod", dest="keepmod", default=False,
- help="Keep modified residues as ligands",
- action="store_true")
- parser.add_argument("--nohydro", dest="nohydro", default=False,
- help="Do not add polar hydrogens in case your structure already contains hydrogens.",
- action="store_true")
+ outputgroup.add_argument(
+ "-O",
+ "--stdout",
+ dest="stdout",
+ action="store_true",
+ default=False,
+ help="Write to stdout instead of file",
+ )
+ parser.add_argument(
+ "--rawstring",
+ dest="use_raw_string",
+ default=False,
+ action="store_true",
+ help="Use Python raw strings for stdin",
+ )
+ parser.add_argument(
+ "-v",
+ "--verbose",
+ dest="verbose",
+ default=False,
+ help="Turn on verbose mode",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-q",
+ "--quiet",
+ dest="quiet",
+ default=False,
+ help="Turn on quiet mode",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-s",
+ "--silent",
+ dest="silent",
+ default=False,
+ help="Turn on silent mode",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-p",
+ "--pics",
+ dest="pics",
+ default=False,
+ help="Additional pictures",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-x",
+ "--xml",
+ dest="xml",
+ default=False,
+ help="Generate report file in XML format",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-t",
+ "--txt",
+ dest="txt",
+ default=False,
+ help="Generate report file in TXT (RST) format",
+ action="store_true",
+ )
+ parser.add_argument(
+ "-y",
+ "--pymol",
+ dest="pymol",
+ default=False,
+ help="Additional PyMOL session files",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--maxthreads",
+ dest="maxthreads",
+ default=multiprocessing.cpu_count(),
+ help="Set maximum number of main threads (number of binding sites processed simultaneously)."
+ "If not set, PLIP uses all available CPUs if possible.",
+ type=int,
+ )
+ parser.add_argument(
+ "--breakcomposite",
+ dest="breakcomposite",
+ default=False,
+ help="Don't combine ligand fragments with covalent bonds but treat them as single ligands for the analysis.",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--altlocation",
+ dest="altlocation",
+ default=False,
+ help="Also consider alternate locations for atoms (e.g. alternate conformations).",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--nofix",
+ dest="nofix",
+ default=False,
+ help="Turns off fixing of PDB files.",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--nofixfile",
+ dest="nofixfile",
+ default=False,
+ help="Turns off writing files for fixed PDB files.",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--nopdbcanmap",
+ dest="nopdbcanmap",
+ default=False,
+ help="Turns off calculation of mapping between canonical and PDB atom order for ligands.",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--dnareceptor",
+ dest="dnareceptor",
+ default=False,
+ help="Uses the DNA instead of the protein as a receptor for interactions.",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--name",
+ dest="outputfilename",
+ default="report",
+ help="Set a filename for the report TXT and XML files. Will only work when processing single structures.",
+ )
+ ligandtype = (
+ parser.add_mutually_exclusive_group()
+ ) # Either peptide/inter or intra mode
+ ligandtype.add_argument(
+ "--peptides",
+ "--inter",
+ dest="peptides",
+ default=[],
+ help="Allows to define one or multiple chains as peptide ligands or to detect inter-chain contacts",
+ nargs="+",
+ )
+ ligandtype.add_argument(
+ "--intra",
+ dest="intra",
+ help="Allows to define one chain to analyze intra-chain contacts.",
+ )
+ parser.add_argument(
+ "--keepmod",
+ dest="keepmod",
+ default=False,
+ help="Keep modified residues as ligands",
+ action="store_true",
+ )
+ parser.add_argument(
+ "--nohydro",
+ dest="nohydro",
+ default=False,
+ help="Do not add polar hydrogens in case your structure already contains hydrogens.",
+ action="store_true",
+ )
# Optional threshold arguments, not shown in help
- thr = namedtuple('threshold', 'name type')
- thresholds = [thr(name='aromatic_planarity', type='angle'),
- thr(name='hydroph_dist_max', type='distance'), thr(name='hbond_dist_max', type='distance'),
- thr(name='hbond_don_angle_min', type='angle'), thr(name='pistack_dist_max', type='distance'),
- thr(name='pistack_ang_dev', type='other'), thr(name='pistack_offset_max', type='distance'),
- thr(name='pication_dist_max', type='distance'), thr(name='saltbridge_dist_max', type='distance'),
- thr(name='halogen_dist_max', type='distance'), thr(name='halogen_acc_angle', type='angle'),
- thr(name='halogen_don_angle', type='angle'), thr(name='halogen_angle_dev', type='other'),
- thr(name='water_bridge_mindist', type='distance'), thr(name='water_bridge_maxdist', type='distance'),
- thr(name='water_bridge_omega_min', type='angle'), thr(name='water_bridge_omega_max', type='angle'),
- thr(name='water_bridge_theta_min', type='angle')]
+ thr = namedtuple("threshold", "name type")
+ thresholds = [
+ thr(name="aromatic_planarity", type="angle"),
+ thr(name="hydroph_dist_max", type="distance"),
+ thr(name="hbond_dist_max", type="distance"),
+ thr(name="hbond_don_angle_min", type="angle"),
+ thr(name="pistack_dist_max", type="distance"),
+ thr(name="pistack_ang_dev", type="other"),
+ thr(name="pistack_offset_max", type="distance"),
+ thr(name="pication_dist_max", type="distance"),
+ thr(name="saltbridge_dist_max", type="distance"),
+ thr(name="halogen_dist_max", type="distance"),
+ thr(name="halogen_acc_angle", type="angle"),
+ thr(name="halogen_don_angle", type="angle"),
+ thr(name="halogen_angle_dev", type="other"),
+ thr(name="water_bridge_mindist", type="distance"),
+ thr(name="water_bridge_maxdist", type="distance"),
+ thr(name="water_bridge_omega_min", type="angle"),
+ thr(name="water_bridge_omega_max", type="angle"),
+ thr(name="water_bridge_theta_min", type="angle"),
+ ]
for t in thresholds:
- parser.add_argument('--%s' % t.name, dest=t.name, type=lambda val: threshold_limiter(parser, val),
- help=argparse.SUPPRESS)
+ parser.add_argument(
+ "--%s" % t.name,
+ dest=t.name,
+ type=lambda val: threshold_limiter(parser, val),
+ help=argparse.SUPPRESS,
+ )
arguments = parser.parse_args()
# configure log levels
config.VERBOSE = True if arguments.verbose else False
@@ -261,8 +416,11 @@ def main():
config.STDOUT = arguments.stdout
config.RAWSTRING = arguments.use_raw_string
config.OUTPATH = arguments.outpath
- config.OUTPATH = tilde_expansion("".join([config.OUTPATH, '/'])
- if not config.OUTPATH.endswith('/') else config.OUTPATH)
+ config.OUTPATH = tilde_expansion(
+ "".join([config.OUTPATH, "/"])
+ if not config.OUTPATH.endswith("/")
+ else config.OUTPATH
+ )
config.BASEPATH = config.OUTPATH # Used for batch processing
config.BREAKCOMPOSITE = arguments.breakcomposite
config.ALTLOC = arguments.altlocation
@@ -280,32 +438,50 @@ def main():
try:
import pymol
except ImportError:
- logger.error('PyMOL is required for the --pics and --pymol option')
+ logger.error("PyMOL is required for the --pics and --pymol option")
sys.exit(1)
# Assign values to global thresholds
for t in thresholds:
tvalue = getattr(arguments, t.name)
if tvalue is not None:
- if t.type == 'angle' and not 0 < tvalue < 180: # Check value for angle thresholds
- parser.error("Threshold for angles need to have values within 0 and 180.")
- if t.type == 'distance':
+ if (
+ t.type == "angle" and not 0 < tvalue < 180
+ ): # Check value for angle thresholds
+ parser.error(
+ "Threshold for angles need to have values within 0 and 180."
+ )
+ if t.type == "distance":
if tvalue > 10: # Check value for angle thresholds
- parser.error("Threshold for distances must not be larger than 10 Angstrom.")
- elif tvalue > config.BS_DIST + 1: # Dynamically adapt the search space for binding site residues
+ parser.error(
+ "Threshold for distances must not be larger than 10 Angstrom."
+ )
+ elif (
+ tvalue > config.BS_DIST + 1
+ ): # Dynamically adapt the search space for binding site residues
config.BS_DIST = tvalue + 1
setattr(config, t.name.upper(), tvalue)
# Check additional conditions for interdependent thresholds
if not config.HALOGEN_ACC_ANGLE > config.HALOGEN_ANGLE_DEV:
- parser.error("The halogen acceptor angle has to be larger than the halogen angle deviation.")
+ parser.error(
+ "The halogen acceptor angle has to be larger than the halogen angle deviation."
+ )
if not config.HALOGEN_DON_ANGLE > config.HALOGEN_ANGLE_DEV:
- parser.error("The halogen donor angle has to be larger than the halogen angle deviation.")
+ parser.error(
+ "The halogen donor angle has to be larger than the halogen angle deviation."
+ )
if not config.WATER_BRIDGE_MINDIST < config.WATER_BRIDGE_MAXDIST:
- parser.error("The water bridge minimum distance has to be smaller than the water bridge maximum distance.")
+ parser.error(
+ "The water bridge minimum distance has to be smaller than the water bridge maximum distance."
+ )
if not config.WATER_BRIDGE_OMEGA_MIN < config.WATER_BRIDGE_OMEGA_MAX:
- parser.error("The water bridge omega minimum angle has to be smaller than the water bridge omega maximum angle")
- expanded_path = tilde_expansion(arguments.input) if arguments.input is not None else None
+ parser.error(
+ "The water bridge omega minimum angle has to be smaller than the water bridge omega maximum angle"
+ )
+ expanded_path = (
+ tilde_expansion(arguments.input) if arguments.input is not None else None
+ )
run_analysis(expanded_path, arguments.pdbid) # Start main script
-if __name__ == '__main__':
+if __name__ == "__main__":
main()
diff --git a/plip/structure/preparation.py b/plip/structure/preparation.py
index c2631d3..32083c7 100644
--- a/plip/structure/preparation.py
+++ b/plip/structure/preparation.py
@@ -10,12 +10,39 @@ from openbabel import pybel
from plip.basic import config, logger
from plip.basic.supplemental import centroid, tilde_expansion, tmpfile, classify_by_name
-from plip.basic.supplemental import cluster_doubles, is_lig, normalize_vector, vector, ring_is_planar
-from plip.basic.supplemental import extract_pdbid, read_pdb, create_folder_if_not_exists, canonicalize
+from plip.basic.supplemental import (
+ cluster_doubles,
+ is_lig,
+ normalize_vector,
+ vector,
+ ring_is_planar,
+)
+from plip.basic.supplemental import (
+ extract_pdbid,
+ read_pdb,
+ create_folder_if_not_exists,
+ canonicalize,
+)
from plip.basic.supplemental import read, nucleotide_linkage, sort_members_by_importance
-from plip.basic.supplemental import whichchain, whichrestype, whichresnumber, euclidean3d, int32_to_negative
-from plip.structure.detection import halogen, pication, water_bridges, metal_complexation
-from plip.structure.detection import hydrophobic_interactions, pistacking, hbonds, saltbridge
+from plip.basic.supplemental import (
+ whichchain,
+ whichrestype,
+ whichresnumber,
+ euclidean3d,
+ int32_to_negative,
+)
+from plip.structure.detection import (
+ halogen,
+ pication,
+ water_bridges,
+ metal_complexation,
+)
+from plip.structure.detection import (
+ hydrophobic_interactions,
+ pistacking,
+ hbonds,
+ saltbridge,
+)
logger = logger.get_logger()
@@ -25,8 +52,16 @@ class PDBParser:
self.as_string = as_string
self.pdbpath = pdbpath
self.num_fixed_lines = 0
- self.covlinkage = namedtuple("covlinkage", "id1 chain1 pos1 conf1 id2 chain2 pos2 conf2")
- self.proteinmap, self.modres, self.covalent, self.altconformations, self.corrected_pdb = self.parse_pdb()
+ self.covlinkage = namedtuple(
+ "covlinkage", "id1 chain1 pos1 conf1 id2 chain2 pos2 conf2"
+ )
+ (
+ self.proteinmap,
+ self.modres,
+ self.covalent,
+ self.altconformations,
+ self.corrected_pdb,
+ ) = self.parse_pdb()
def parse_pdb(self):
"""Extracts additional information from PDB files.
@@ -38,7 +73,9 @@ class PDBParser:
IV. Alternative conformations
"""
if self.as_string:
- fil = self.pdbpath.rstrip('\n').split('\n') # Removing trailing newline character
+ fil = self.pdbpath.rstrip("\n").split(
+ "\n"
+ ) # Removing trailing newline character
else:
f = read(self.pdbpath)
fil = f.readlines()
@@ -57,19 +94,23 @@ class PDBParser:
lastnum = 0 # Atom numbering (has to be consecutive)
other_models = False
for line in fil:
- if not other_models: # Only consider the first model in an NRM structure
+ if (
+ not other_models
+ ): # Only consider the first model in an NRM structure
corrected_line, newnum = self.fix_pdbline(line, lastnum)
if corrected_line is not None:
- if corrected_line.startswith('MODEL'):
+ if corrected_line.startswith("MODEL"):
try: # Get number of MODEL (1,2,3)
model_num = int(corrected_line[10:14])
if model_num > 1: # MODEL 2,3,4 etc.
other_models = True
except ValueError:
- logger.debug(f'ignoring invalid MODEL entry: {corrected_line}')
+ logger.debug(
+ f"ignoring invalid MODEL entry: {corrected_line}"
+ )
corrected_lines.append(corrected_line)
lastnum = newnum
- corrected_pdb = ''.join(corrected_lines)
+ corrected_pdb = "".join(corrected_lines)
else:
corrected_pdb = self.pdbpath
corrected_lines = fil
@@ -81,8 +122,8 @@ class PDBParser:
if line.startswith(("ATOM", "HETATM")):
# Retrieve alternate conformations
atomid, location = int(line[6:11]), line[16]
- location = 'A' if location == ' ' else location
- if location != 'A':
+ location = "A" if location == " " else location
+ if location != "A":
alt.append(atomid)
if not previous_ter:
@@ -107,12 +148,18 @@ class PDBParser:
def fix_pdbline(self, pdbline, lastnum):
"""Fix a PDB line if information is missing."""
pdbqt_conversion = {
- "HD": "H", "HS": "H", "NA": "N",
- "NS": "N", "OA": "O", "OS": "O", "SA": "S"}
+ "HD": "H",
+ "HS": "H",
+ "NA": "N",
+ "NS": "N",
+ "OA": "O",
+ "OS": "O",
+ "SA": "S",
+ }
fixed = False
new_num = 0
forbidden_characters = "[^a-zA-Z0-9_]"
- pdbline = pdbline.strip('\n')
+ pdbline = pdbline.strip("\n")
# Some MD / Docking tools produce empty lines, leading to segfaults
if len(pdbline.strip()) == 0:
self.num_fixed_lines += 1
@@ -121,9 +168,9 @@ class PDBParser:
self.num_fixed_lines += 1
return None, lastnum
# TER Entries also have continuing numbering, consider them as well
- if pdbline.startswith('TER'):
+ if pdbline.startswith("TER"):
new_num = lastnum + 1
- if pdbline.startswith('ATOM'):
+ if pdbline.startswith("ATOM"):
new_num = lastnum + 1
current_num = int(pdbline[6:11])
resnum = pdbline[22:27].strip()
@@ -132,73 +179,107 @@ class PDBParser:
try:
int(resnum)
except ValueError:
- pdbline = pdbline[:22] + ' 0 ' + pdbline[27:]
+ pdbline = pdbline[:22] + " 0 " + pdbline[27:]
fixed = True
# Invalid characters in residue name
if re.match(forbidden_characters, resname.strip()):
- pdbline = pdbline[:17] + 'UNK ' + pdbline[21:]
+ pdbline = pdbline[:17] + "UNK " + pdbline[21:]
fixed = True
if lastnum + 1 != current_num:
- pdbline = pdbline[:6] + (5 - len(str(new_num))) * ' ' + str(new_num) + ' ' + pdbline[12:]
+ pdbline = (
+ pdbline[:6]
+ + (5 - len(str(new_num))) * " "
+ + str(new_num)
+ + " "
+ + pdbline[12:]
+ )
fixed = True
# No chain assigned
- if pdbline[21] == ' ':
- pdbline = pdbline[:21] + 'A' + pdbline[22:]
+ if pdbline[21] == " ":
+ pdbline = pdbline[:21] + "A" + pdbline[22:]
fixed = True
- if pdbline.endswith('H'):
+ if pdbline.endswith("H"):
self.num_fixed_lines += 1
return None, lastnum
# Sometimes, converted PDB structures contain PDBQT atom types. Fix that.
for pdbqttype in pdbqt_conversion:
if pdbline.strip().endswith(pdbqttype):
- pdbline = pdbline.strip()[:-2] + ' ' + pdbqt_conversion[pdbqttype] + '\n'
+ pdbline = (
+ pdbline.strip()[:-2] + " " + pdbqt_conversion[pdbqttype] + "\n"
+ )
self.num_fixed_lines += 1
- if pdbline.startswith('HETATM'):
+ if pdbline.startswith("HETATM"):
new_num = lastnum + 1
try:
current_num = int(pdbline[6:11])
except ValueError:
current_num = None
- logger.debug(f'invalid HETATM entry: {pdbline}')
+ logger.debug(f"invalid HETATM entry: {pdbline}")
if lastnum + 1 != current_num:
- pdbline = pdbline[:6] + (5 - len(str(new_num))) * ' ' + str(new_num) + ' ' + pdbline[12:]
+ pdbline = (
+ pdbline[:6]
+ + (5 - len(str(new_num))) * " "
+ + str(new_num)
+ + " "
+ + pdbline[12:]
+ )
fixed = True
# No chain assigned or number assigned as chain
- if pdbline[21] == ' ':
- pdbline = pdbline[:21] + 'Z' + pdbline[22:]
+ if pdbline[21] == " ":
+ pdbline = pdbline[:21] + "Z" + pdbline[22:]
fixed = True
# No residue number assigned
- if pdbline[23:26] == ' ':
- pdbline = pdbline[:23] + '999' + pdbline[26:]
+ if pdbline[23:26] == " ":
+ pdbline = pdbline[:23] + "999" + pdbline[26:]
fixed = True
# Non-standard Ligand Names
ligname = pdbline[17:21].strip()
if len(ligname) > 3:
- pdbline = pdbline[:17] + ligname[:3] + ' ' + pdbline[21:]
+ pdbline = pdbline[:17] + ligname[:3] + " " + pdbline[21:]
fixed = True
if re.match(forbidden_characters, ligname.strip()):
- pdbline = pdbline[:17] + 'LIG ' + pdbline[21:]
+ pdbline = pdbline[:17] + "LIG " + pdbline[21:]
fixed = True
if len(ligname.strip()) == 0:
- pdbline = pdbline[:17] + 'LIG ' + pdbline[21:]
+ pdbline = pdbline[:17] + "LIG " + pdbline[21:]
fixed = True
- if pdbline.endswith('H'):
+ if pdbline.endswith("H"):
self.num_fixed_lines += 1
return None, lastnum
# Sometimes, converted PDB structures contain PDBQT atom types. Fix that.
for pdbqttype in pdbqt_conversion:
if pdbline.strip().endswith(pdbqttype):
- pdbline = pdbline.strip()[:-2] + ' ' + pdbqt_conversion[pdbqttype] + ' '
+ pdbline = (
+ pdbline.strip()[:-2] + " " + pdbqt_conversion[pdbqttype] + " "
+ )
self.num_fixed_lines += 1
self.num_fixed_lines += 1 if fixed else 0
- return pdbline + '\n', max(new_num, lastnum)
+ return pdbline + "\n", max(new_num, lastnum)
def get_linkage(self, line):
"""Get the linkage information from a LINK entry PDB line."""
- conf1, id1, chain1, pos1 = line[16].strip(), line[17:20].strip(), line[21].strip(), int(line[22:26])
- conf2, id2, chain2, pos2 = line[46].strip(), line[47:50].strip(), line[51].strip(), int(line[52:56])
- return self.covlinkage(id1=id1, chain1=chain1, pos1=pos1, conf1=conf1,
- id2=id2, chain2=chain2, pos2=pos2, conf2=conf2)
+ conf1, id1, chain1, pos1 = (
+ line[16].strip(),
+ line[17:20].strip(),
+ line[21].strip(),
+ int(line[22:26]),
+ )
+ conf2, id2, chain2, pos2 = (
+ line[46].strip(),
+ line[47:50].strip(),
+ line[51].strip(),
+ int(line[52:56]),
+ )
+ return self.covlinkage(
+ id1=id1,
+ chain1=chain1,
+ pos1=pos1,
+ conf1=conf1,
+ id2=id2,
+ chain2=chain2,
+ pos2=pos2,
+ conf2=conf2,
+ )
class LigandFinder:
@@ -212,15 +293,20 @@ class LigandFinder:
self.covalent = covalent
self.mapper = mapper
self.ligands = self.getligs()
- self.excluded = sorted(list(self.lignames_all.difference(set(self.lignames_kept))))
+ self.excluded = sorted(
+ list(self.lignames_all.difference(set(self.lignames_kept)))
+ )
def getpeptides(self, chain):
"""If peptide ligand chains are defined via the command line options,
try to extract the underlying ligand formed by all residues in the
given chain without water
"""
- all_from_chain = [o for o in pybel.ob.OBResidueIter(
- self.proteincomplex.OBMol) if o.GetChain() == chain] # All residues from chain
+ all_from_chain = [
+ o
+ for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol)
+ if o.GetChain() == chain
+ ] # All residues from chain
if len(all_from_chain) == 0:
return None
else:
@@ -240,7 +326,9 @@ class LigandFinder:
# Filter for ligands using lists
ligand_residues, self.lignames_all, self.water = self.filter_for_ligands()
- all_res_dict = {(a.GetName(), a.GetChain(), a.GetNum()): a for a in ligand_residues}
+ all_res_dict = {
+ (a.GetName(), a.GetChain(), a.GetNum()): a for a in ligand_residues
+ }
self.lignames_kept = list(set([a.GetName() for a in ligand_residues]))
if not config.BREAKCOMPOSITE:
@@ -249,22 +337,35 @@ class LigandFinder:
# Find fragment linked by covalent bonds
res_kmers = self.identify_kmers(all_res_dict)
else:
- res_kmers = [[a, ] for a in ligand_residues]
- logger.debug(f'{len(res_kmers)} ligand kmer(s) detected for closer inspection')
- for kmer in res_kmers: # iterate over all ligands and extract molecules + information
+ res_kmers = [[a,] for a in ligand_residues]
+ logger.debug(
+ f"{len(res_kmers)} ligand kmer(s) detected for closer inspection"
+ )
+ for (
+ kmer
+ ) in (
+ res_kmers
+ ): # iterate over all ligands and extract molecules + information
if len(kmer) > config.MAX_COMPOSITE_LENGTH:
logger.debug(
- f'ligand kmer(s) filtered out with a length of {len(kmer)} fragments ({config.MAX_COMPOSITE_LENGTH} allowed)')
+ f"ligand kmer(s) filtered out with a length of {len(kmer)} fragments ({config.MAX_COMPOSITE_LENGTH} allowed)"
+ )
else:
ligands.append(self.extract_ligand(kmer))
else:
# Extract peptides from given chains
- self.water = [o for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol) if o.GetResidueProperty(9)]
+ self.water = [
+ o
+ for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol)
+ if o.GetResidueProperty(9)
+ ]
if config.PEPTIDES:
peptide_ligands = [self.getpeptides(chain) for chain in config.PEPTIDES]
elif config.INTRA is not None:
- peptide_ligands = [self.getpeptides(config.INTRA), ]
+ peptide_ligands = [
+ self.getpeptides(config.INTRA),
+ ]
ligands = [p for p in peptide_ligands if p is not None]
self.covalent, self.lignames_kept, self.lignames_all = [], [], set()
@@ -273,35 +374,50 @@ class LigandFinder:
def extract_ligand(self, kmer):
"""Extract the ligand by copying atoms and bonds and assign all information necessary for later steps."""
- data = namedtuple('ligand', 'mol hetid chain position water members longname type atomorder can_to_pdb')
- members = [(res.GetName(), res.GetChain(), int32_to_negative(res.GetNum())) for res in kmer]
+ data = namedtuple(
+ "ligand",
+ "mol hetid chain position water members longname type atomorder can_to_pdb",
+ )
+ members = [
+ (res.GetName(), res.GetChain(), int32_to_negative(res.GetNum()))
+ for res in kmer
+ ]
members = sort_members_by_importance(members)
rname, rchain, rnum = members[0]
- logger.debug(f'finalizing extraction for ligand {rname}:{rchain}:{rnum} with {len(kmer)} elements')
+ logger.debug(
+ f"finalizing extraction for ligand {rname}:{rchain}:{rnum} with {len(kmer)} elements"
+ )
names = [x[0] for x in members]
- longname = '-'.join([x[0] for x in members])
+ longname = "-".join([x[0] for x in members])
if config.PEPTIDES:
- ligtype = 'PEPTIDE'
+ ligtype = "PEPTIDE"
elif config.INTRA is not None:
- ligtype = 'INTRA'
+ ligtype = "INTRA"
else:
# Classify a ligand by its HETID(s)
ligtype = classify_by_name(names)
- logger.debug(f'ligand classified as {ligtype}')
+ logger.debug(f"ligand classified as {ligtype}")
hetatoms = dict()
for obresidue in kmer:
- cur_hetatoms = {obatom.GetIdx(): obatom for obatom in pybel.ob.OBResidueAtomIter(obresidue) if
- obatom.GetAtomicNum() != 1}
+ cur_hetatoms = {
+ obatom.GetIdx(): obatom
+ for obatom in pybel.ob.OBResidueAtomIter(obresidue)
+ if obatom.GetAtomicNum() != 1
+ }
if not config.ALTLOC:
# Remove alternative conformations (standard -> True)
- ids_to_remove = [atom_id for atom_id in hetatoms.keys() if
- self.mapper.mapid(atom_id, mtype='protein', to='internal') in self.altconformations]
+ ids_to_remove = [
+ atom_id
+ for atom_id in hetatoms.keys()
+ if self.mapper.mapid(atom_id, mtype="protein", to="internal")
+ in self.altconformations
+ ]
for atom_id in ids_to_remove:
del cur_hetatoms[atom_id]
hetatoms.update(cur_hetatoms)
- logger.debug(f'hetero atoms determined (n={len(hetatoms)})')
+ logger.debug(f"hetero atoms determined (n={len(hetatoms)})")
lig = pybel.ob.OBMol() # new ligand mol
neighbours = dict()
@@ -309,15 +425,24 @@ class LigandFinder:
idx = obatom.GetIdx()
lig.AddAtom(obatom)
# ids of all neighbours of obatom
- neighbours[idx] = set([neighbour_atom.GetIdx() for neighbour_atom
- in pybel.ob.OBAtomAtomIter(obatom)]) & set(hetatoms.keys())
- logger.debug(f'atom neighbours mapped')
+ neighbours[idx] = set(
+ [
+ neighbour_atom.GetIdx()
+ for neighbour_atom in pybel.ob.OBAtomAtomIter(obatom)
+ ]
+ ) & set(hetatoms.keys())
+ logger.debug(f"atom neighbours mapped")
##############################################################
# map the old atom idx of OBMol to the new idx of the ligand #
##############################################################
- newidx = dict(zip(hetatoms.keys(), [obatom.GetIdx() for obatom in pybel.ob.OBMolAtomIter(lig)]))
+ newidx = dict(
+ zip(
+ hetatoms.keys(),
+ [obatom.GetIdx() for obatom in pybel.ob.OBMolAtomIter(lig)],
+ )
+ )
mapold = dict(zip(newidx.values(), newidx))
# copy the bonds
for obatom in hetatoms:
@@ -327,16 +452,16 @@ class LigandFinder:
lig = pybel.Molecule(lig)
# For kmers, the representative ids are chosen (first residue of kmer)
- lig.data.update({'Name': rname, 'Chain': rchain, 'ResNr': rnum})
+ lig.data.update({"Name": rname, "Chain": rchain, "ResNr": rnum})
# Check if a negative residue number is represented as a 32 bit integer
if rnum > 10 ** 5:
rnum = int32_to_negative(rnum)
- lig.title = ':'.join((rname, rchain, str(rnum)))
+ lig.title = ":".join((rname, rchain, str(rnum)))
self.mapper.ligandmaps[lig.title] = mapold
- logger.debug('renumerated molecule generated')
+ logger.debug("renumerated molecule generated")
if not config.NOPDBCANMAP:
atomorder = canonicalize(lig)
@@ -347,9 +472,18 @@ class LigandFinder:
if atomorder is not None:
can_to_pdb = {atomorder[key - 1]: mapold[key] for key in mapold}
- ligand = data(mol=lig, hetid=rname, chain=rchain, position=rnum, water=self.water,
- members=members, longname=longname, type=ligtype, atomorder=atomorder,
- can_to_pdb=can_to_pdb)
+ ligand = data(
+ mol=lig,
+ hetid=rname,
+ chain=rchain,
+ position=rnum,
+ water=self.water,
+ members=members,
+ longname=longname,
+ type=ligtype,
+ atomorder=atomorder,
+ can_to_pdb=can_to_pdb,
+ )
return ligand
def is_het_residue(self, obres):
@@ -374,20 +508,35 @@ class LigandFinder:
def filter_for_ligands(self):
"""Given an OpenBabel Molecule, get all ligands, their names, and water"""
- candidates1 = [o for o in pybel.ob.OBResidueIter(
- self.proteincomplex.OBMol) if not o.GetResidueProperty(9) and self.is_het_residue(o)]
+ candidates1 = [
+ o
+ for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol)
+ if not o.GetResidueProperty(9) and self.is_het_residue(o)
+ ]
if config.DNARECEPTOR: # If DNA is the receptor, don't consider DNA as a ligand
- candidates1 = [res for res in candidates1 if res.GetName() not in config.DNA + config.RNA]
+ candidates1 = [
+ res
+ for res in candidates1
+ if res.GetName() not in config.DNA + config.RNA
+ ]
all_lignames = set([a.GetName() for a in candidates1])
- water = [o for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol) if o.GetResidueProperty(9)]
+ water = [
+ o
+ for o in pybel.ob.OBResidueIter(self.proteincomplex.OBMol)
+ if o.GetResidueProperty(9)
+ ]
# Filter out non-ligands
if not config.KEEPMOD: # Keep modified residues as ligands
- candidates2 = [a for a in candidates1 if is_lig(a.GetName()) and a.GetName() not in self.modresidues]
+ candidates2 = [
+ a
+ for a in candidates1
+ if is_lig(a.GetName()) and a.GetName() not in self.modresidues
+ ]
else:
candidates2 = [a for a in candidates1 if is_lig(a.GetName())]
- logger.debug(f'{len(candidates2)} ligand(s) after first filtering step')
+ logger.debug(f"{len(candidates2)} ligand(s) after first filtering step")
############################################
# Filtering by counting and artifacts list #
@@ -396,7 +545,10 @@ class LigandFinder:
unique_ligs = set(a.GetName() for a in candidates2)
for ulig in unique_ligs:
# Discard if appearing 15 times or more and is possible artifact
- if ulig in config.biolip_list and [a.GetName() for a in candidates2].count(ulig) >= 15:
+ if (
+ ulig in config.biolip_list
+ and [a.GetName() for a in candidates2].count(ulig) >= 15
+ ):
artifacts.append(ulig)
selected_ligands = [a for a in candidates2 if a.GetName() not in artifacts]
@@ -407,12 +559,19 @@ class LigandFinder:
"""Using the covalent linkage information, find out which fragments/subunits form a ligand."""
# Remove all those not considered by ligands and pairings including alternate conformations
- ligdoubles = [[(link.id1, link.chain1, link.pos1),
- (link.id2, link.chain2, link.pos2)] for link in
- [c for c in self.covalent if c.id1 in self.lignames_kept and c.id2 in self.lignames_kept
- and c.conf1 in ['A', ''] and c.conf2 in ['A', '']
- and (c.id1, c.chain1, c.pos1) in residues
- and (c.id2, c.chain2, c.pos2) in residues]]
+ ligdoubles = [
+ [(link.id1, link.chain1, link.pos1), (link.id2, link.chain2, link.pos2)]
+ for link in [
+ c
+ for c in self.covalent
+ if c.id1 in self.lignames_kept
+ and c.id2 in self.lignames_kept
+ and c.conf1 in ["A", ""]
+ and c.conf2 in ["A", ""]
+ and (c.id1, c.chain1, c.pos1) in residues
+ and (c.id2, c.chain2, c.pos2) in residues
+ ]
+ ]
kmers = cluster_doubles(ligdoubles)
if not kmers: # No ligand kmers, just normal independent ligands
return [[residues[res]] for res in residues]
@@ -428,7 +587,9 @@ class LigandFinder:
in_kmer.append((res.GetName(), res.GetChain(), res.GetNum()))
for res in residues:
if res not in in_kmer:
- newres = [residues[res], ]
+ newres = [
+ residues[res],
+ ]
res_kmers.append(newres)
return res_kmers
@@ -437,26 +598,32 @@ class Mapper:
"""Provides functions for mapping atom IDs in the correct way"""
def __init__(self):
- self.proteinmap = None # Map internal atom IDs of protein residues to original PDB Atom IDs
- self.ligandmaps = {} # Map IDs of new ligand molecules to internal IDs (or PDB IDs?)
+ self.proteinmap = (
+ None # Map internal atom IDs of protein residues to original PDB Atom IDs
+ )
+ self.ligandmaps = (
+ {}
+ ) # Map IDs of new ligand molecules to internal IDs (or PDB IDs?)
self.original_structure = None
- def mapid(self, idx, mtype, bsid=None, to='original'): # Mapping to original IDs is standard for ligands
- if mtype == 'reversed': # Needed to map internal ID back to original protein ID
+ def mapid(
+ self, idx, mtype, bsid=None, to="original"
+ ): # Mapping to original IDs is standard for ligands
+ if mtype == "reversed": # Needed to map internal ID back to original protein ID
return self.reversed_proteinmap[idx]
- if mtype == 'protein':
+ if mtype == "protein":
return self.proteinmap[idx]
- elif mtype == 'ligand':
- if to == 'internal':
+ elif mtype == "ligand":
+ if to == "internal":
return self.ligandmaps[bsid][idx]
- elif to == 'original':
+ elif to == "original":
return self.proteinmap[self.ligandmaps[bsid][idx]]
def id_to_atom(self, idx):
"""Returns the atom for a given original ligand ID.
To do this, the ID is mapped to the protein first and then the atom returned.
"""
- mapped_idx = self.mapid(idx, 'reversed')
+ mapped_idx = self.mapid(idx, "reversed")
return pybel.Atom(self.original_structure.GetAtom(mapped_idx))
@@ -475,10 +642,15 @@ class Mol:
def hydrophobic_atoms(self, all_atoms):
"""Select all carbon atoms which have only carbons and/or hydrogens as direct neighbors."""
atom_set = []
- data = namedtuple('hydrophobic', 'atom orig_atom orig_idx')
- atm = [a for a in all_atoms if a.atomicnum == 6 and set([natom.GetAtomicNum() for natom
- in pybel.ob.OBAtomAtomIter(a.OBAtom)]).issubset(
- {1, 6})]
+ data = namedtuple("hydrophobic", "atom orig_atom orig_idx")
+ atm = [
+ a
+ for a in all_atoms
+ if a.atomicnum == 6
+ and set(
+ [natom.GetAtomicNum() for natom in pybel.ob.OBAtomAtomIter(a.OBAtom)]
+ ).issubset({1, 6})
+ ]
for atom in atm:
orig_idx = self.Mapper.mapid(atom.idx, mtype=self.mtype, bsid=self.bsid)
orig_atom = self.Mapper.id_to_atom(orig_idx)
@@ -488,45 +660,88 @@ class Mol:
def find_hba(self, all_atoms):
"""Find all possible hydrogen bond acceptors"""
- data = namedtuple('hbondacceptor', 'a a_orig_atom a_orig_idx type')
+ data = namedtuple("hbondacceptor", "a a_orig_atom a_orig_idx type")
a_set = []
for atom in filter(lambda at: at.OBAtom.IsHbondAcceptor(), all_atoms):
- if atom.atomicnum not in [9, 17, 35, 53] and atom.idx not in self.altconf: # Exclude halogen atoms
- a_orig_idx = self.Mapper.mapid(atom.idx, mtype=self.mtype, bsid=self.bsid)
+ if (
+ atom.atomicnum not in [9, 17, 35, 53] and atom.idx not in self.altconf
+ ): # Exclude halogen atoms
+ a_orig_idx = self.Mapper.mapid(
+ atom.idx, mtype=self.mtype, bsid=self.bsid
+ )
a_orig_atom = self.Mapper.id_to_atom(a_orig_idx)
- a_set.append(data(a=atom, a_orig_atom=a_orig_atom, a_orig_idx=a_orig_idx, type='regular'))
+ a_set.append(
+ data(
+ a=atom,
+ a_orig_atom=a_orig_atom,
+ a_orig_idx=a_orig_idx,
+ type="regular",
+ )
+ )
a_set = sorted(a_set, key=lambda x: x.a_orig_idx)
return a_set
def find_hbd(self, all_atoms, hydroph_atoms):
"""Find all possible strong and weak hydrogen bonds donors (all hydrophobic C-H pairings)"""
donor_pairs = []
- data = namedtuple('hbonddonor', 'd d_orig_atom d_orig_idx h type')
- for donor in [a for a in all_atoms if a.OBAtom.IsHbondDonor() and a.idx not in self.altconf]:
+ data = namedtuple("hbonddonor", "d d_orig_atom d_orig_idx h type")
+ for donor in [
+ a
+ for a in all_atoms
+ if a.OBAtom.IsHbondDonor() and a.idx not in self.altconf
+ ]:
in_ring = False
if not in_ring:
- for adj_atom in [a for a in pybel.ob.OBAtomAtomIter(donor.OBAtom) if a.IsHbondDonorH()]:
- d_orig_idx = self.Mapper.mapid(donor.idx, mtype=self.mtype, bsid=self.bsid)
+ for adj_atom in [
+ a
+ for a in pybel.ob.OBAtomAtomIter(donor.OBAtom)
+ if a.IsHbondDonorH()
+ ]:
+ d_orig_idx = self.Mapper.mapid(
+ donor.idx, mtype=self.mtype, bsid=self.bsid
+ )
d_orig_atom = self.Mapper.id_to_atom(d_orig_idx)
- donor_pairs.append(data(d=donor, d_orig_atom=d_orig_atom, d_orig_idx=d_orig_idx,
- h=pybel.Atom(adj_atom), type='regular'))
+ donor_pairs.append(
+ data(
+ d=donor,
+ d_orig_atom=d_orig_atom,
+ d_orig_idx=d_orig_idx,
+ h=pybel.Atom(adj_atom),
+ type="regular",
+ )
+ )
for carbon in hydroph_atoms:
- for adj_atom in [a for a in pybel.ob.OBAtomAtomIter(carbon.atom.OBAtom) if a.GetAtomicNum() == 1]:
- d_orig_idx = self.Mapper.mapid(carbon.atom.idx, mtype=self.mtype, bsid=self.bsid)
+ for adj_atom in [
+ a
+ for a in pybel.ob.OBAtomAtomIter(carbon.atom.OBAtom)
+ if a.GetAtomicNum() == 1
+ ]:
+ d_orig_idx = self.Mapper.mapid(
+ carbon.atom.idx, mtype=self.mtype, bsid=self.bsid
+ )
d_orig_atom = self.Mapper.id_to_atom(d_orig_idx)
- donor_pairs.append(data(d=carbon, d_orig_atom=d_orig_atom,
- d_orig_idx=d_orig_idx, h=pybel.Atom(adj_atom), type='weak'))
+ donor_pairs.append(
+ data(
+ d=carbon,
+ d_orig_atom=d_orig_atom,
+ d_orig_idx=d_orig_idx,
+ h=pybel.Atom(adj_atom),
+ type="weak",
+ )
+ )
donor_pairs = sorted(donor_pairs, key=lambda x: (x.d_orig_idx, x.h.idx))
return donor_pairs
def find_rings(self, mol, all_atoms):
"""Find rings and return only aromatic.
Rings have to be sufficiently planar OR be detected by OpenBabel as aromatic."""
- data = namedtuple('aromatic_ring', 'atoms orig_atoms atoms_orig_idx normal obj center type')
+ data = namedtuple(
+ "aromatic_ring", "atoms orig_atoms atoms_orig_idx normal obj center type"
+ )
rings = []
- aromatic_amino = ['TYR', 'TRP', 'HIS', 'PHE']
+ aromatic_amino = ["TYR", "TRP", "HIS", "PHE"]
ring_candidates = mol.OBMol.GetSSSR()
- logger.debug(f'number of aromatic ring candidates: {len(ring_candidates)}')
+ logger.debug(f"number of aromatic ring candidates: {len(ring_candidates)}")
# Check here first for ligand rings not being detected as aromatic by Babel and check for planarity
for ring in ring_candidates:
r_atoms = [a for a in all_atoms if ring.IsMember(a.OBAtom)]
@@ -534,28 +749,42 @@ class Mol:
if 4 < len(r_atoms) <= 6:
res = list(set([whichrestype(a) for a in r_atoms]))
# re-sort ring atoms for only ligands, because HETATM numbering is not canonical in OpenBabel
- if res[0] == 'UNL':
- ligand_orig_idx = [self.Mapper.ligandmaps[self.bsid][a.idx] for a in r_atoms]
+ if res[0] == "UNL":
+ ligand_orig_idx = [
+ self.Mapper.ligandmaps[self.bsid][a.idx] for a in r_atoms
+ ]
sort_order = np.argsort(np.array(ligand_orig_idx))
r_atoms = [r_atoms[i] for i in sort_order]
- if ring.IsAromatic() or res[0] in aromatic_amino or ring_is_planar(ring, r_atoms):
+ if (
+ ring.IsAromatic()
+ or res[0] in aromatic_amino
+ or ring_is_planar(ring, r_atoms)
+ ):
# Causes segfault with OpenBabel 2.3.2, so deactivated
# typ = ring.GetType() if not ring.GetType() == '' else 'unknown'
# Alternative typing
- ring_type = '%s-membered' % len(r_atoms)
- ring_atms = [r_atoms[a].coords for a in [0, 2, 4]] # Probe atoms for normals, assuming planarity
+ ring_type = "%s-membered" % len(r_atoms)
+ ring_atms = [
+ r_atoms[a].coords for a in [0, 2, 4]
+ ] # Probe atoms for normals, assuming planarity
ringv1 = vector(ring_atms[0], ring_atms[1])
ringv2 = vector(ring_atms[2], ring_atms[0])
- atoms_orig_idx = [self.Mapper.mapid(r_atom.idx, mtype=self.mtype,
- bsid=self.bsid) for r_atom in r_atoms]
+ atoms_orig_idx = [
+ self.Mapper.mapid(r_atom.idx, mtype=self.mtype, bsid=self.bsid)
+ for r_atom in r_atoms
+ ]
orig_atoms = [self.Mapper.id_to_atom(idx) for idx in atoms_orig_idx]
- rings.append(data(atoms=r_atoms,
- orig_atoms=orig_atoms,
- atoms_orig_idx=atoms_orig_idx,
- normal=normalize_vector(np.cross(ringv1, ringv2)),
- obj=ring,
- center=centroid([ra.coords for ra in r_atoms]),
- type=ring_type))
+ rings.append(
+ data(
+ atoms=r_atoms,
+ orig_atoms=orig_atoms,
+ atoms_orig_idx=atoms_orig_idx,
+ normal=normalize_vector(np.cross(ringv1, ringv2)),
+ obj=ring,
+ center=centroid([ra.coords for ra in r_atoms]),
+ type=ring_type,
+ )
+ )
return rings
def get_hydrophobic_atoms(self):
@@ -565,16 +794,24 @@ class Mol:
return self.hbond_acc_atoms
def get_hbd(self):
- return [don_pair for don_pair in self.hbond_don_atom_pairs if don_pair.type == 'regular']
+ return [
+ don_pair
+ for don_pair in self.hbond_don_atom_pairs
+ if don_pair.type == "regular"
+ ]
def get_weak_hbd(self):
- return [don_pair for don_pair in self.hbond_don_atom_pairs if don_pair.type == 'weak']
+ return [
+ don_pair
+ for don_pair in self.hbond_don_atom_pairs
+ if don_pair.type == "weak"
+ ]
def get_pos_charged(self):
- return [charge for charge in self.charged if charge.type == 'positive']
+ return [charge for charge in self.charged if charge.type == "positive"]
def get_neg_charged(self):
- return [charge for charge in self.charged if charge.type == 'negative']
+ return [charge for charge in self.charged if charge.type == "negative"]
class PLInteraction:
@@ -591,65 +828,135 @@ class PLInteraction:
self.altconf = protcomplex.altconf
# #@todo Refactor code to combine different directionality
- self.saltbridge_lneg = saltbridge(self.bindingsite.get_pos_charged(), self.ligand.get_neg_charged(), True)
- self.saltbridge_pneg = saltbridge(self.ligand.get_pos_charged(), self.bindingsite.get_neg_charged(), False)
-
- self.all_hbonds_ldon = hbonds(self.bindingsite.get_hba(),
- self.ligand.get_hbd(), False, 'strong')
- self.all_hbonds_pdon = hbonds(self.ligand.get_hba(),
- self.bindingsite.get_hbd(), True, 'strong')
-
- self.hbonds_ldon = self.refine_hbonds_ldon(self.all_hbonds_ldon, self.saltbridge_lneg,
- self.saltbridge_pneg)
- self.hbonds_pdon = self.refine_hbonds_pdon(self.all_hbonds_pdon, self.saltbridge_lneg,
- self.saltbridge_pneg)
+ self.saltbridge_lneg = saltbridge(
+ self.bindingsite.get_pos_charged(), self.ligand.get_neg_charged(), True
+ )
+ self.saltbridge_pneg = saltbridge(
+ self.ligand.get_pos_charged(), self.bindingsite.get_neg_charged(), False
+ )
+
+ self.all_hbonds_ldon = hbonds(
+ self.bindingsite.get_hba(), self.ligand.get_hbd(), False, "strong"
+ )
+ self.all_hbonds_pdon = hbonds(
+ self.ligand.get_hba(), self.bindingsite.get_hbd(), True, "strong"
+ )
+
+ self.hbonds_ldon = self.refine_hbonds_ldon(
+ self.all_hbonds_ldon, self.saltbridge_lneg, self.saltbridge_pneg
+ )
+ self.hbonds_pdon = self.refine_hbonds_pdon(
+ self.all_hbonds_pdon, self.saltbridge_lneg, self.saltbridge_pneg
+ )
self.pistacking = pistacking(self.bindingsite.rings, self.ligand.rings)
- self.all_pi_cation_laro = pication(self.ligand.rings, self.bindingsite.get_pos_charged(), True)
- self.pication_paro = pication(self.bindingsite.rings, self.ligand.get_pos_charged(), False)
-
- self.pication_laro = self.refine_pi_cation_laro(self.all_pi_cation_laro, self.pistacking)
-
- self.all_hydrophobic_contacts = hydrophobic_interactions(self.bindingsite.get_hydrophobic_atoms(),
- self.ligand.get_hydrophobic_atoms())
- self.hydrophobic_contacts = self.refine_hydrophobic(self.all_hydrophobic_contacts, self.pistacking)
- self.halogen_bonds = halogen(self.bindingsite.halogenbond_acc, self.ligand.halogenbond_don)
- self.water_bridges = water_bridges(self.bindingsite.get_hba(), self.ligand.get_hba(),
- self.bindingsite.get_hbd(), self.ligand.get_hbd(),
- self.ligand.water)
-
- self.water_bridges = self.refine_water_bridges(self.water_bridges, self.hbonds_ldon, self.hbonds_pdon)
-
- self.metal_complexes = metal_complexation(self.ligand.metals, self.ligand.metal_binding,
- self.bindingsite.metal_binding)
+ self.all_pi_cation_laro = pication(
+ self.ligand.rings, self.bindingsite.get_pos_charged(), True
+ )
+ self.pication_paro = pication(
+ self.bindingsite.rings, self.ligand.get_pos_charged(), False
+ )
+
+ self.pication_laro = self.refine_pi_cation_laro(
+ self.all_pi_cation_laro, self.pistacking
+ )
+
+ self.all_hydrophobic_contacts = hydrophobic_interactions(
+ self.bindingsite.get_hydrophobic_atoms(),
+ self.ligand.get_hydrophobic_atoms(),
+ )
+ self.hydrophobic_contacts = self.refine_hydrophobic(
+ self.all_hydrophobic_contacts, self.pistacking
+ )
+ self.halogen_bonds = halogen(
+ self.bindingsite.halogenbond_acc, self.ligand.halogenbond_don
+ )
+ self.water_bridges = water_bridges(
+ self.bindingsite.get_hba(),
+ self.ligand.get_hba(),
+ self.bindingsite.get_hbd(),
+ self.ligand.get_hbd(),
+ self.ligand.water,
+ )
+
+ self.water_bridges = self.refine_water_bridges(
+ self.water_bridges, self.hbonds_ldon, self.hbonds_pdon
+ )
+
+ self.metal_complexes = metal_complexation(
+ self.ligand.metals,
+ self.ligand.metal_binding,
+ self.bindingsite.metal_binding,
+ )
self.all_itypes = self.saltbridge_lneg + self.saltbridge_pneg + self.hbonds_pdon
- self.all_itypes = self.all_itypes + self.hbonds_ldon + self.pistacking + self.pication_laro + self.pication_paro
- self.all_itypes = self.all_itypes + self.hydrophobic_contacts + self.halogen_bonds + self.water_bridges
+ self.all_itypes = (
+ self.all_itypes
+ + self.hbonds_ldon
+ + self.pistacking
+ + self.pication_laro
+ + self.pication_paro
+ )
+ self.all_itypes = (
+ self.all_itypes
+ + self.hydrophobic_contacts
+ + self.halogen_bonds
+ + self.water_bridges
+ )
self.all_itypes = self.all_itypes + self.metal_complexes
self.no_interactions = all(len(i) == 0 for i in self.all_itypes)
- self.unpaired_hba, self.unpaired_hbd, self.unpaired_hal = self.find_unpaired_ligand()
- self.unpaired_hba_orig_idx = [self.Mapper.mapid(atom.idx, mtype='ligand', bsid=self.ligand.bsid)
- for atom in self.unpaired_hba]
- self.unpaired_hbd_orig_idx = [self.Mapper.mapid(atom.idx, mtype='ligand', bsid=self.ligand.bsid)
- for atom in self.unpaired_hbd]
- self.unpaired_hal_orig_idx = [self.Mapper.mapid(atom.idx, mtype='ligand', bsid=self.ligand.bsid)
- for atom in self.unpaired_hal]
- self.num_unpaired_hba, self.num_unpaired_hbd = len(self.unpaired_hba), len(self.unpaired_hbd)
+ (
+ self.unpaired_hba,
+ self.unpaired_hbd,
+ self.unpaired_hal,
+ ) = self.find_unpaired_ligand()
+ self.unpaired_hba_orig_idx = [
+ self.Mapper.mapid(atom.idx, mtype="ligand", bsid=self.ligand.bsid)
+ for atom in self.unpaired_hba
+ ]
+ self.unpaired_hbd_orig_idx = [
+ self.Mapper.mapid(atom.idx, mtype="ligand", bsid=self.ligand.bsid)
+ for atom in self.unpaired_hbd
+ ]
+ self.unpaired_hal_orig_idx = [
+ self.Mapper.mapid(atom.idx, mtype="ligand", bsid=self.ligand.bsid)
+ for atom in self.unpaired_hal
+ ]
+ self.num_unpaired_hba, self.num_unpaired_hbd = (
+ len(self.unpaired_hba),
+ len(self.unpaired_hbd),
+ )
self.num_unpaired_hal = len(self.unpaired_hal)
# Exclude empty chains (coming from ligand as a target, from metal complexes)
- self.interacting_chains = sorted(list(set([i.reschain for i in self.all_itypes
- if i.reschain not in [' ', None]])))
+ self.interacting_chains = sorted(
+ list(
+ set(
+ [
+ i.reschain
+ for i in self.all_itypes
+ if i.reschain not in [" ", None]
+ ]
+ )
+ )
+ )
# Get all interacting residues, excluding ligand and water molecules
- self.interacting_res = list(set([''.join([str(i.resnr), str(i.reschain)]) for i in self.all_itypes
- if i.restype not in ['LIG', 'HOH']]))
+ self.interacting_res = list(
+ set(
+ [
+ "".join([str(i.resnr), str(i.reschain)])
+ for i in self.all_itypes
+ if i.restype not in ["LIG", "HOH"]
+ ]
+ )
+ )
if len(self.interacting_res) != 0:
logger.info(
- f'ligand interacts with {len(self.interacting_res)} binding site residue(s) in chain(s) {self.interacting_chains}')
+ f"ligand interacts with {len(self.interacting_res)} binding site residue(s) in chain(s) {self.interacting_chains}"
+ )
interactions_list = []
num_saltbridges = len(self.saltbridge_lneg + self.saltbridge_pneg)
num_hbonds = len(self.hbonds_ldon + self.hbonds_pdon)
@@ -658,34 +965,49 @@ class PLInteraction:
num_halogen = len(self.halogen_bonds)
num_waterbridges = len(self.water_bridges)
if num_saltbridges != 0:
- interactions_list.append('%i salt bridge(s)' % num_saltbridges)
+ interactions_list.append("%i salt bridge(s)" % num_saltbridges)
if num_hbonds != 0:
- interactions_list.append('%i hydrogen bond(s)' % num_hbonds)
+ interactions_list.append("%i hydrogen bond(s)" % num_hbonds)
if num_pication != 0:
- interactions_list.append('%i pi-cation interaction(s)' % num_pication)
+ interactions_list.append("%i pi-cation interaction(s)" % num_pication)
if num_pistack != 0:
- interactions_list.append('%i pi-stacking(s)' % num_pistack)
+ interactions_list.append("%i pi-stacking(s)" % num_pistack)
if num_halogen != 0:
- interactions_list.append('%i halogen bond(s)' % num_halogen)
+ interactions_list.append("%i halogen bond(s)" % num_halogen)
if num_waterbridges != 0:
- interactions_list.append('%i water bridge(s)' % num_waterbridges)
+ interactions_list.append("%i water bridge(s)" % num_waterbridges)
if not len(interactions_list) == 0:
- logger.info(f'complex uses {interactions_list}')
+ logger.info(f"complex uses {interactions_list}")
else:
- logger.info('no interactions for this ligand')
+ logger.info("no interactions for this ligand")
def find_unpaired_ligand(self):
"""Identify unpaired functional in groups in ligands, involving H-Bond donors, acceptors, halogen bond donors.
"""
unpaired_hba, unpaired_hbd, unpaired_hal = [], [], []
# Unpaired hydrogen bond acceptors/donors in ligand (not used for hydrogen bonds/water, salt bridges/mcomplex)
- involved_atoms = [hbond.a.idx for hbond in self.hbonds_pdon] + [hbond.d.idx for hbond in self.hbonds_ldon]
- [[involved_atoms.append(atom.idx) for atom in sb.negative.atoms] for sb in self.saltbridge_lneg]
- [[involved_atoms.append(atom.idx) for atom in sb.positive.atoms] for sb in self.saltbridge_pneg]
+ involved_atoms = [hbond.a.idx for hbond in self.hbonds_pdon] + [
+ hbond.d.idx for hbond in self.hbonds_ldon
+ ]
+ [
+ [involved_atoms.append(atom.idx) for atom in sb.negative.atoms]
+ for sb in self.saltbridge_lneg
+ ]
+ [
+ [involved_atoms.append(atom.idx) for atom in sb.positive.atoms]
+ for sb in self.saltbridge_pneg
+ ]
[involved_atoms.append(wb.a.idx) for wb in self.water_bridges if wb.protisdon]
- [involved_atoms.append(wb.d.idx) for wb in self.water_bridges if not wb.protisdon]
- [involved_atoms.append(mcomplex.target.atom.idx) for mcomplex in self.metal_complexes
- if mcomplex.location == 'ligand']
+ [
+ involved_atoms.append(wb.d.idx)
+ for wb in self.water_bridges
+ if not wb.protisdon
+ ]
+ [
+ involved_atoms.append(mcomplex.target.atom.idx)
+ for mcomplex in self.metal_complexes
+ if mcomplex.location == "ligand"
+ ]
for atom in [hba.a for hba in self.ligand.get_hba()]:
if atom.idx not in involved_atoms:
unpaired_hba.append(atom)
@@ -707,7 +1029,10 @@ class PLInteraction:
# 1. Rings interacting via stacking can't have additional hydrophobic contacts between each other.
for pistack, h in itertools.product(pistacks, all_h):
h1, h2 = h.bsatom.idx, h.ligatom.idx
- brs, lrs = [p1.idx for p1 in pistack.proteinring.atoms], [p2.idx for p2 in pistack.ligandring.atoms]
+ brs, lrs = (
+ [p1.idx for p1 in pistack.proteinring.atoms],
+ [p2.idx for p2 in pistack.ligandring.atoms],
+ )
if h1 in brs and h2 in lrs:
sel[(h1, h2)] = "EXCLUDE"
hydroph = [h for h in all_h if not (h.bsatom.idx, h.ligatom.idx) in sel]
@@ -726,7 +1051,9 @@ class PLInteraction:
# 3. If a protein atom interacts with several neighboring ligand atoms, just keep the one with the closest dist
for h in hydroph:
if h.bsatom.idx not in bsclust:
- bsclust[h.bsatom.idx] = [h, ]
+ bsclust[h.bsatom.idx] = [
+ h,
+ ]
else:
bsclust[h.bsatom.idx].append(h)
@@ -752,10 +1079,12 @@ class PLInteraction:
tuples = list(set(tuples))
tuples = sorted(tuples, key=itemgetter(1))
- clusters = cluster_doubles(tuples) # Cluster connected atoms (i.e. find hydrophobic patches)
+ clusters = cluster_doubles(
+ tuples
+ ) # Cluster connected atoms (i.e. find hydrophobic patches)
for cluster in clusters:
- min_dist = float('inf')
+ min_dist = float("inf")
min_h = None
for atm_idx in cluster:
h = idx_to_h[atm_idx]
@@ -765,7 +1094,9 @@ class PLInteraction:
hydroph_final.append(min_h)
before, reduced = len(all_h), len(hydroph_final)
if not before == 0 and not before == reduced:
- logger.info(f'reduced number of hydrophobic contacts from {before} to {reduced}')
+ logger.info(
+ f"reduced number of hydrophobic contacts from {before} to {reduced}"
+ )
return hydroph_final
def refine_hbonds_ldon(self, all_hbonds, salt_lneg, salt_pneg):
@@ -774,11 +1105,17 @@ class PLInteraction:
for hbond in all_hbonds:
i_set[hbond] = False
for salt in salt_pneg:
- protidx, ligidx = [at.idx for at in salt.negative.atoms], [at.idx for at in salt.positive.atoms]
+ protidx, ligidx = (
+ [at.idx for at in salt.negative.atoms],
+ [at.idx for at in salt.positive.atoms],
+ )
if hbond.d.idx in ligidx and hbond.a.idx in protidx:
i_set[hbond] = True
for salt in salt_lneg:
- protidx, ligidx = [at.idx for at in salt.positive.atoms], [at.idx for at in salt.negative.atoms]
+ protidx, ligidx = (
+ [at.idx for at in salt.positive.atoms],
+ [at.idx for at in salt.negative.atoms],
+ )
if hbond.d.idx in ligidx and hbond.a.idx in protidx:
i_set[hbond] = True
@@ -801,11 +1138,17 @@ class PLInteraction:
for hbond in all_hbonds:
i_set[hbond] = False
for salt in salt_lneg:
- protidx, ligidx = [at.idx for at in salt.positive.atoms], [at.idx for at in salt.negative.atoms]
+ protidx, ligidx = (
+ [at.idx for at in salt.positive.atoms],
+ [at.idx for at in salt.negative.atoms],
+ )
if hbond.a.idx in ligidx and hbond.d.idx in protidx:
i_set[hbond] = True
for salt in salt_pneg:
- protidx, ligidx = [at.idx for at in salt.negative.atoms], [at.idx for at in salt.positive.atoms]
+ protidx, ligidx = (
+ [at.idx for at in salt.negative.atoms],
+ [at.idx for at in salt.positive.atoms],
+ )
if hbond.a.idx in ligidx and hbond.d.idx in protidx:
i_set[hbond] = True
@@ -829,7 +1172,10 @@ class PLInteraction:
for picat in all_picat:
exclude = False
for stack in stacks:
- if whichrestype(stack.proteinring.atoms[0]) == 'HIS' and picat.ring.obj == stack.ligandring.obj:
+ if (
+ whichrestype(stack.proteinring.atoms[0]) == "HIS"
+ and picat.ring.obj == stack.ligandring.obj
+ ):
exclude = True
if not exclude:
i_set.append(picat)
@@ -848,18 +1194,27 @@ class PLInteraction:
if (wbridge.water.idx, wbridge.a.idx) not in wb_dict:
wb_dict[(wbridge.water.idx, wbridge.a.idx)] = wbridge
else:
- if abs(omega - wb_dict[(wbridge.water.idx, wbridge.a.idx)].w_angle) < abs(omega - wbridge.w_angle):
+ if abs(
+ omega - wb_dict[(wbridge.water.idx, wbridge.a.idx)].w_angle
+ ) < abs(omega - wbridge.w_angle):
wb_dict[(wbridge.water.idx, wbridge.a.idx)] = wbridge
for wb_tuple in wb_dict:
water, acceptor = wb_tuple
if water not in wb_dict2:
- wb_dict2[water] = [(abs(omega - wb_dict[wb_tuple].w_angle), wb_dict[wb_tuple]), ]
+ wb_dict2[water] = [
+ (abs(omega - wb_dict[wb_tuple].w_angle), wb_dict[wb_tuple]),
+ ]
elif len(wb_dict2[water]) == 1:
- wb_dict2[water].append((abs(omega - wb_dict[wb_tuple].w_angle), wb_dict[wb_tuple]))
+ wb_dict2[water].append(
+ (abs(omega - wb_dict[wb_tuple].w_angle), wb_dict[wb_tuple])
+ )
wb_dict2[water] = sorted(wb_dict2[water], key=lambda x: x[0])
else:
if wb_dict2[water][1][0] < abs(omega - wb_dict[wb_tuple].w_angle):
- wb_dict2[water] = [wb_dict2[water][0], (wb_dict[wb_tuple].w_angle, wb_dict[wb_tuple])]
+ wb_dict2[water] = [
+ wb_dict2[water][0],
+ (wb_dict[wb_tuple].w_angle, wb_dict[wb_tuple]),
+ ]
filtered_wb = []
for fwbridges in wb_dict2.values():
@@ -870,12 +1225,19 @@ class PLInteraction:
class BindingSite(Mol):
def __init__(self, atoms, protcomplex, cclass, altconf, min_dist, mapper):
"""Find all relevant parts which could take part in interactions"""
- Mol.__init__(self, altconf, mapper, mtype='protein', bsid=None)
+ Mol.__init__(self, altconf, mapper, mtype="protein", bsid=None)
self.complex = cclass
self.full_mol = protcomplex
self.all_atoms = atoms
self.min_dist = min_dist # Minimum distance of bs res to ligand
- self.bs_res = list(set([''.join([str(whichresnumber(a)), whichchain(a)]) for a in self.all_atoms])) # e.g. 47A
+ self.bs_res = list(
+ set(
+ [
+ "".join([str(whichresnumber(a)), whichchain(a)])
+ for a in self.all_atoms
+ ]
+ )
+ ) # e.g. 47A
self.rings = self.find_rings(self.full_mol, self.all_atoms)
self.hydroph_atoms = self.hydrophobic_atoms(self.all_atoms)
self.hbond_acc_atoms = self.find_hba(self.all_atoms)
@@ -886,118 +1248,228 @@ class BindingSite(Mol):
def find_hal(self, atoms):
"""Look for halogen bond acceptors (Y-{O|P|N|S}, with Y=C,P,S)"""
- data = namedtuple('hal_acceptor', 'o o_orig_idx y y_orig_idx')
+ data = namedtuple("hal_acceptor", "o o_orig_idx y y_orig_idx")
a_set = []
# All oxygens, nitrogen, sulfurs with neighboring carbon, phosphor, nitrogen or sulfur
for a in [at for at in atoms if at.atomicnum in [8, 7, 16]]:
- n_atoms = [na for na in pybel.ob.OBAtomAtomIter(a.OBAtom) if na.GetAtomicNum() in [6, 7, 15, 16]]
+ n_atoms = [
+ na
+ for na in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ if na.GetAtomicNum() in [6, 7, 15, 16]
+ ]
if len(n_atoms) == 1: # Proximal atom
o_orig_idx = self.Mapper.mapid(a.idx, mtype=self.mtype, bsid=self.bsid)
- y_orig_idx = self.Mapper.mapid(n_atoms[0].GetIdx(), mtype=self.mtype, bsid=self.bsid)
- a_set.append(data(o=a, o_orig_idx=o_orig_idx, y=pybel.Atom(n_atoms[0]), y_orig_idx=y_orig_idx))
+ y_orig_idx = self.Mapper.mapid(
+ n_atoms[0].GetIdx(), mtype=self.mtype, bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ o=a,
+ o_orig_idx=o_orig_idx,
+ y=pybel.Atom(n_atoms[0]),
+ y_orig_idx=y_orig_idx,
+ )
+ )
return a_set
def find_charged(self, mol):
"""Looks for positive charges in arginine, histidine or lysine, for negative in aspartic and glutamic acid."""
- data = namedtuple('pcharge', 'atoms atoms_orig_idx type center restype resnr reschain')
+ data = namedtuple(
+ "pcharge", "atoms atoms_orig_idx type center restype resnr reschain"
+ )
a_set = []
# Iterate through all residue, exclude those in chains defined as peptides
- for res in [r for r in pybel.ob.OBResidueIter(mol.OBMol) if not r.GetChain() in config.PEPTIDES]:
+ for res in [
+ r
+ for r in pybel.ob.OBResidueIter(mol.OBMol)
+ if not r.GetChain() in config.PEPTIDES
+ ]:
if config.INTRA is not None:
if res.GetChain() != config.INTRA:
continue
a_contributing = []
a_contributing_orig_idx = []
- if res.GetName() in ('ARG', 'HIS', 'LYS'): # Arginine, Histidine or Lysine have charged sidechains
+ if res.GetName() in (
+ "ARG",
+ "HIS",
+ "LYS",
+ ): # Arginine, Histidine or Lysine have charged sidechains
for a in pybel.ob.OBResidueAtomIter(res):
- if a.GetType().startswith('N') and res.GetAtomProperty(a, 8) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf:
+ if (
+ a.GetType().startswith("N")
+ and res.GetAtomProperty(a, 8)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ ):
a_contributing.append(pybel.Atom(a))
- a_contributing_orig_idx.append(self.Mapper.mapid(a.GetIdx(), mtype='protein'))
+ a_contributing_orig_idx.append(
+ self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ )
if not len(a_contributing) == 0:
- a_set.append(data(atoms=a_contributing,
- atoms_orig_idx=a_contributing_orig_idx,
- type='positive',
- center=centroid([ac.coords for ac in a_contributing]),
- restype=res.GetName(),
- resnr=res.GetNum(),
- reschain=res.GetChain()))
- if res.GetName() in ('GLU', 'ASP'): # Aspartic or Glutamic Acid
+ a_set.append(
+ data(
+ atoms=a_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="positive",
+ center=centroid([ac.coords for ac in a_contributing]),
+ restype=res.GetName(),
+ resnr=res.GetNum(),
+ reschain=res.GetChain(),
+ )
+ )
+ if res.GetName() in ("GLU", "ASP"): # Aspartic or Glutamic Acid
for a in pybel.ob.OBResidueAtomIter(res):
- if a.GetType().startswith('O') and res.GetAtomProperty(a, 8) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf:
+ if (
+ a.GetType().startswith("O")
+ and res.GetAtomProperty(a, 8)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ ):
a_contributing.append(pybel.Atom(a))
- a_contributing_orig_idx.append(self.Mapper.mapid(a.GetIdx(), mtype='protein'))
+ a_contributing_orig_idx.append(
+ self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ )
if not len(a_contributing) == 0:
- a_set.append(data(atoms=a_contributing,
- atoms_orig_idx=a_contributing_orig_idx,
- type='negative',
- center=centroid([ac.coords for ac in a_contributing]),
- restype=res.GetName(),
- resnr=res.GetNum(),
- reschain=res.GetChain()))
+ a_set.append(
+ data(
+ atoms=a_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="negative",
+ center=centroid([ac.coords for ac in a_contributing]),
+ restype=res.GetName(),
+ resnr=res.GetNum(),
+ reschain=res.GetChain(),
+ )
+ )
return a_set
def find_metal_binding(self, mol):
"""Looks for atoms that could possibly be involved in chelating a metal ion.
This can be any main chain oxygen atom or oxygen, nitrogen and sulfur from specific amino acids"""
- data = namedtuple('metal_binding', 'atom atom_orig_idx type restype resnr reschain location')
+ data = namedtuple(
+ "metal_binding", "atom atom_orig_idx type restype resnr reschain location"
+ )
a_set = []
for res in pybel.ob.OBResidueIter(mol.OBMol):
- restype, reschain, resnr = res.GetName().upper(), res.GetChain(), res.GetNum()
- if restype in ['ASP', 'GLU', 'SER', 'THR', 'TYR']: # Look for oxygens here
+ restype, reschain, resnr = (
+ res.GetName().upper(),
+ res.GetChain(),
+ res.GetNum(),
+ )
+ if restype in ["ASP", "GLU", "SER", "THR", "TYR"]: # Look for oxygens here
for a in pybel.ob.OBResidueAtomIter(res):
- if a.GetType().startswith('O') and res.GetAtomProperty(a, 8) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf:
- atom_orig_idx = self.Mapper.mapid(a.GetIdx(), mtype=self.mtype, bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(a), atom_orig_idx=atom_orig_idx, type='O', restype=restype,
- resnr=resnr, reschain=reschain,
- location='protein.sidechain'))
- if restype == 'HIS': # Look for nitrogen here
+ if (
+ a.GetType().startswith("O")
+ and res.GetAtomProperty(a, 8)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ ):
+ atom_orig_idx = self.Mapper.mapid(
+ a.GetIdx(), mtype=self.mtype, bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(a),
+ atom_orig_idx=atom_orig_idx,
+ type="O",
+ restype=restype,
+ resnr=resnr,
+ reschain=reschain,
+ location="protein.sidechain",
+ )
+ )
+ if restype == "HIS": # Look for nitrogen here
for a in pybel.ob.OBResidueAtomIter(res):
- if a.GetType().startswith('N') and res.GetAtomProperty(a, 8) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf:
- atom_orig_idx = self.Mapper.mapid(a.GetIdx(), mtype=self.mtype, bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(a), atom_orig_idx=atom_orig_idx, type='N', restype=restype,
- resnr=resnr, reschain=reschain,
- location='protein.sidechain'))
- if restype == 'CYS': # Look for sulfur here
+ if (
+ a.GetType().startswith("N")
+ and res.GetAtomProperty(a, 8)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ ):
+ atom_orig_idx = self.Mapper.mapid(
+ a.GetIdx(), mtype=self.mtype, bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(a),
+ atom_orig_idx=atom_orig_idx,
+ type="N",
+ restype=restype,
+ resnr=resnr,
+ reschain=reschain,
+ location="protein.sidechain",
+ )
+ )
+ if restype == "CYS": # Look for sulfur here
for a in pybel.ob.OBResidueAtomIter(res):
- if a.GetType().startswith('S') and res.GetAtomProperty(a, 8) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf:
- atom_orig_idx = self.Mapper.mapid(a.GetIdx(), mtype=self.mtype, bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(a), atom_orig_idx=atom_orig_idx, type='S', restype=restype,
- resnr=resnr, reschain=reschain,
- location='protein.sidechain'))
+ if (
+ a.GetType().startswith("S")
+ and res.GetAtomProperty(a, 8)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ ):
+ atom_orig_idx = self.Mapper.mapid(
+ a.GetIdx(), mtype=self.mtype, bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(a),
+ atom_orig_idx=atom_orig_idx,
+ type="S",
+ restype=restype,
+ resnr=resnr,
+ reschain=reschain,
+ location="protein.sidechain",
+ )
+ )
for a in pybel.ob.OBResidueAtomIter(res): # All main chain oxygens
- if a.GetType().startswith('O') and res.GetAtomProperty(a, 2) \
- and not self.Mapper.mapid(a.GetIdx(), mtype='protein') in self.altconf and restype != 'HOH':
- atom_orig_idx = self.Mapper.mapid(a.GetIdx(), mtype=self.mtype, bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(a), atom_orig_idx=atom_orig_idx, type='O', restype=res.GetName(),
- resnr=res.GetNum(), reschain=res.GetChain(),
- location='protein.mainchain'))
+ if (
+ a.GetType().startswith("O")
+ and res.GetAtomProperty(a, 2)
+ and not self.Mapper.mapid(a.GetIdx(), mtype="protein")
+ in self.altconf
+ and restype != "HOH"
+ ):
+ atom_orig_idx = self.Mapper.mapid(
+ a.GetIdx(), mtype=self.mtype, bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(a),
+ atom_orig_idx=atom_orig_idx,
+ type="O",
+ restype=res.GetName(),
+ resnr=res.GetNum(),
+ reschain=res.GetChain(),
+ location="protein.mainchain",
+ )
+ )
return a_set
class Ligand(Mol):
def __init__(self, cclass, ligand):
altconf = cclass.altconf
- self.hetid, self.chain, self.position = ligand.hetid, ligand.chain, ligand.position
- self.bsid = ':'.join([self.hetid, self.chain, str(self.position)])
- Mol.__init__(self, altconf, cclass.Mapper, mtype='ligand', bsid=self.bsid)
+ self.hetid, self.chain, self.position = (
+ ligand.hetid,
+ ligand.chain,
+ ligand.position,
+ )
+ self.bsid = ":".join([self.hetid, self.chain, str(self.position)])
+ Mol.__init__(self, altconf, cclass.Mapper, mtype="ligand", bsid=self.bsid)
self.members = ligand.members
self.longname = ligand.longname
self.type = ligand.type
self.complex = cclass
self.molecule = ligand.mol # Pybel Molecule
- self.smiles = self.molecule.write(format='can') # SMILES String
- self.inchikey = self.molecule.write(format='inchikey')
+ self.smiles = self.molecule.write(format="can") # SMILES String
+ self.inchikey = self.molecule.write(format="inchikey")
self.can_to_pdb = ligand.can_to_pdb
if not len(self.smiles) == 0:
self.smiles = self.smiles.split()[0]
else:
- logger.warning(f'could not write SMILES for ligand {ligand}')
- self.smiles = ''
+ logger.warning(f"could not write SMILES for ligand {ligand}")
+ self.smiles = ""
self.heavy_atoms = self.molecule.OBMol.NumHvyAtoms() # Heavy atoms count
self.all_atoms = self.molecule.atoms
self.atmdict = {l.idx: l for l in self.all_atoms}
@@ -1006,9 +1478,9 @@ class Ligand(Mol):
self.hbond_acc_atoms = self.find_hba(self.all_atoms)
self.num_rings = len(self.rings)
if self.num_rings != 0:
- logger.info(f'contains {self.num_rings} aromatic ring(s)')
+ logger.info(f"contains {self.num_rings} aromatic ring(s)")
descvalues = self.molecule.calcdesc()
- self.molweight, self.logp = float(descvalues['MW']), float(descvalues['logP'])
+ self.molweight, self.logp = float(descvalues["MW"]), float(descvalues["logP"])
self.num_rot_bonds = int(self.molecule.OBMol.NumRotors())
self.atomorder = ligand.atomorder
@@ -1016,48 +1488,73 @@ class Ligand(Mol):
# Special Case for hydrogen bond acceptor identification #
##########################################################
- self.inverse_mapping = {v: k for k, v in self.Mapper.ligandmaps[self.bsid].items()}
+ self.inverse_mapping = {
+ v: k for k, v in self.Mapper.ligandmaps[self.bsid].items()
+ }
self.pdb_to_idx_mapping = {v: k for k, v in self.Mapper.proteinmap.items()}
self.hbond_don_atom_pairs = self.find_hbd(self.all_atoms, self.hydroph_atoms)
######
donor_pairs = []
- data = namedtuple('hbonddonor', 'd d_orig_atom d_orig_idx h type')
+ data = namedtuple("hbonddonor", "d d_orig_atom d_orig_idx h type")
for donor in self.all_atoms:
- pdbidx = self.Mapper.mapid(donor.idx, mtype='ligand', bsid=self.bsid, to='original')
+ pdbidx = self.Mapper.mapid(
+ donor.idx, mtype="ligand", bsid=self.bsid, to="original"
+ )
d = cclass.atoms[self.pdb_to_idx_mapping[pdbidx]]
if d.OBAtom.IsHbondDonor():
- for adj_atom in [a for a in pybel.ob.OBAtomAtomIter(d.OBAtom) if a.IsHbondDonorH()]:
+ for adj_atom in [
+ a for a in pybel.ob.OBAtomAtomIter(d.OBAtom) if a.IsHbondDonorH()
+ ]:
d_orig_atom = self.Mapper.id_to_atom(pdbidx)
- donor_pairs.append(data(d=donor, d_orig_atom=d_orig_atom, d_orig_idx=pdbidx,
- h=pybel.Atom(adj_atom), type='regular'))
+ donor_pairs.append(
+ data(
+ d=donor,
+ d_orig_atom=d_orig_atom,
+ d_orig_idx=pdbidx,
+ h=pybel.Atom(adj_atom),
+ type="regular",
+ )
+ )
self.hbond_don_atom_pairs = donor_pairs
#######
self.charged = self.find_charged(self.all_atoms)
self.centroid = centroid([a.coords for a in self.all_atoms])
- self.max_dist_to_center = max((euclidean3d(self.centroid, a.coords) for a in self.all_atoms))
+ self.max_dist_to_center = max(
+ (euclidean3d(self.centroid, a.coords) for a in self.all_atoms)
+ )
self.water = []
- data = namedtuple('water', 'oxy oxy_orig_idx')
+ data = namedtuple("water", "oxy oxy_orig_idx")
for hoh in ligand.water:
oxy = None
for at in pybel.ob.OBResidueAtomIter(hoh):
if at.GetAtomicNum() == 8 and at.GetIdx() not in self.altconf:
oxy = pybel.Atom(at)
# There are some cases where there is no oxygen in a water residue, ignore those
- if not set([at.GetAtomicNum() for at in pybel.ob.OBResidueAtomIter(hoh)]) == {1} and oxy is not None:
- if euclidean3d(self.centroid, oxy.coords) < self.max_dist_to_center + config.BS_DIST:
- oxy_orig_idx = self.Mapper.mapid(oxy.idx, mtype='protein')
+ if (
+ not set([at.GetAtomicNum() for at in pybel.ob.OBResidueAtomIter(hoh)])
+ == {1}
+ and oxy is not None
+ ):
+ if (
+ euclidean3d(self.centroid, oxy.coords)
+ < self.max_dist_to_center + config.BS_DIST
+ ):
+ oxy_orig_idx = self.Mapper.mapid(oxy.idx, mtype="protein")
self.water.append(data(oxy=oxy, oxy_orig_idx=oxy_orig_idx))
self.halogenbond_don = self.find_hal(self.all_atoms)
self.metal_binding = self.find_metal_binding(self.all_atoms, self.water)
self.metals = []
- data = namedtuple('metal', 'm orig_m m_orig_idx')
+ data = namedtuple("metal", "m orig_m m_orig_idx")
for a in [a for a in self.all_atoms if a.type.upper() in config.METAL_IONS]:
m_orig_idx = self.Mapper.mapid(a.idx, mtype=self.mtype, bsid=self.bsid)
orig_m = self.Mapper.id_to_atom(m_orig_idx)
self.metals.append(data(m=a, m_orig_idx=m_orig_idx, orig_m=orig_m))
- self.num_hba, self.num_hbd = len(self.hbond_acc_atoms), len(self.hbond_don_atom_pairs)
+ self.num_hba, self.num_hbd = (
+ len(self.hbond_acc_atoms),
+ len(self.hbond_don_atom_pairs),
+ )
self.num_hal = len(self.halogenbond_don)
def get_canonical_num(self, atomnum):
@@ -1066,41 +1563,69 @@ class Ligand(Mol):
def is_functional_group(self, atom, group):
"""Given a pybel atom, look up if it belongs to a function group"""
- n_atoms = [a_neighbor.GetAtomicNum() for a_neighbor in pybel.ob.OBAtomAtomIter(atom.OBAtom)]
+ n_atoms = [
+ a_neighbor.GetAtomicNum()
+ for a_neighbor in pybel.ob.OBAtomAtomIter(atom.OBAtom)
+ ]
- if group in ['quartamine', 'tertamine'] and atom.atomicnum == 7: # Nitrogen
+ if group in ["quartamine", "tertamine"] and atom.atomicnum == 7: # Nitrogen
# It's a nitrogen, so could be a protonated amine or quaternary ammonium
- if '1' not in n_atoms and len(n_atoms) == 4:
- return True if group == 'quartamine' else False # It's a quat. ammonium (N with 4 residues != H)
+ if "1" not in n_atoms and len(n_atoms) == 4:
+ return (
+ True if group == "quartamine" else False
+ ) # It's a quat. ammonium (N with 4 residues != H)
elif atom.OBAtom.GetHyb() == 3 and len(n_atoms) >= 3:
- return True if group == 'tertamine' else False # It's sp3-hybridized, so could pick up an hydrogen
+ return (
+ True if group == "tertamine" else False
+ ) # It's sp3-hybridized, so could pick up an hydrogen
else:
return False
- if group in ['sulfonium', 'sulfonicacid', 'sulfate'] and atom.atomicnum == 16: # Sulfur
- if '1' not in n_atoms and len(n_atoms) == 3: # It's a sulfonium (S with 3 residues != H)
- return True if group == 'sulfonium' else False
+ if (
+ group in ["sulfonium", "sulfonicacid", "sulfate"] and atom.atomicnum == 16
+ ): # Sulfur
+ if (
+ "1" not in n_atoms and len(n_atoms) == 3
+ ): # It's a sulfonium (S with 3 residues != H)
+ return True if group == "sulfonium" else False
elif n_atoms.count(8) == 3: # It's a sulfonate or sulfonic acid
- return True if group == 'sulfonicacid' else False
+ return True if group == "sulfonicacid" else False
elif n_atoms.count(8) == 4: # It's a sulfate
- return True if group == 'sulfate' else False
+ return True if group == "sulfate" else False
- if group == 'phosphate' and atom.atomicnum == 15: # Phosphor
+ if group == "phosphate" and atom.atomicnum == 15: # Phosphor
if set(n_atoms) == {8}: # It's a phosphate
return True
- if group in ['carboxylate', 'guanidine'] and atom.atomicnum == 6: # It's a carbon atom
- if n_atoms.count(8) == 2 and n_atoms.count(6) == 1: # It's a carboxylate group
- return True if group == 'carboxylate' else False
+ if (
+ group in ["carboxylate", "guanidine"] and atom.atomicnum == 6
+ ): # It's a carbon atom
+ if (
+ n_atoms.count(8) == 2 and n_atoms.count(6) == 1
+ ): # It's a carboxylate group
+ return True if group == "carboxylate" else False
elif n_atoms.count(7) == 3 and len(n_atoms) == 3: # It's a guanidine group
nitro_partners = []
for nitro in pybel.ob.OBAtomAtomIter(atom.OBAtom):
- nitro_partners.append(len([b_neighbor for b_neighbor in pybel.ob.OBAtomAtomIter(nitro)]))
- if min(nitro_partners) == 1: # One nitrogen is only connected to the carbon, can pick up a H
- return True if group == 'guanidine' else False
-
- if group == 'halocarbon' and atom.atomicnum in [9, 17, 35, 53]: # Halogen atoms
- n_atoms = [na for na in pybel.ob.OBAtomAtomIter(atom.OBAtom) if na.GetAtomicNum() == 6]
+ nitro_partners.append(
+ len(
+ [
+ b_neighbor
+ for b_neighbor in pybel.ob.OBAtomAtomIter(nitro)
+ ]
+ )
+ )
+ if (
+ min(nitro_partners) == 1
+ ): # One nitrogen is only connected to the carbon, can pick up a H
+ return True if group == "guanidine" else False
+
+ if group == "halocarbon" and atom.atomicnum in [9, 17, 35, 53]: # Halogen atoms
+ n_atoms = [
+ na
+ for na in pybel.ob.OBAtomAtomIter(atom.OBAtom)
+ if na.GetAtomicNum() == 6
+ ]
if len(n_atoms) == 1: # Halocarbon
return True
else:
@@ -1108,18 +1633,32 @@ class Ligand(Mol):
def find_hal(self, atoms):
"""Look for halogen bond donors (X-C, with X=F, Cl, Br, I)"""
- data = namedtuple('hal_donor', 'x orig_x x_orig_idx c c_orig_idx')
+ data = namedtuple("hal_donor", "x orig_x x_orig_idx c c_orig_idx")
a_set = []
for a in atoms:
- if self.is_functional_group(a, 'halocarbon'):
- n_atoms = [na for na in pybel.ob.OBAtomAtomIter(a.OBAtom) if na.GetAtomicNum() == 6]
+ if self.is_functional_group(a, "halocarbon"):
+ n_atoms = [
+ na
+ for na in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ if na.GetAtomicNum() == 6
+ ]
x_orig_idx = self.Mapper.mapid(a.idx, mtype=self.mtype, bsid=self.bsid)
orig_x = self.Mapper.id_to_atom(x_orig_idx)
- c_orig_idx = [self.Mapper.mapid(na.GetIdx(), mtype=self.mtype, bsid=self.bsid) for na in n_atoms]
- a_set.append(data(x=a, orig_x=orig_x, x_orig_idx=x_orig_idx,
- c=pybel.Atom(n_atoms[0]), c_orig_idx=c_orig_idx))
+ c_orig_idx = [
+ self.Mapper.mapid(na.GetIdx(), mtype=self.mtype, bsid=self.bsid)
+ for na in n_atoms
+ ]
+ a_set.append(
+ data(
+ x=a,
+ orig_x=orig_x,
+ x_orig_idx=x_orig_idx,
+ c=pybel.Atom(n_atoms[0]),
+ c_orig_idx=c_orig_idx,
+ )
+ )
if len(a_set) != 0:
- logger.info(f'ligand contains {len(a_set)} halogen atom(s)')
+ logger.info(f"ligand contains {len(a_set)} halogen atom(s)")
return a_set
def find_charged(self, all_atoms):
@@ -1128,76 +1667,189 @@ class Ligand(Mol):
as mentioned in 'Cation-pi interactions in ligand recognition and catalysis' (Zacharias et al., 2002)).
Identify negatively charged groups in the ligand.
"""
- data = namedtuple('lcharge', 'atoms orig_atoms atoms_orig_idx type center fgroup')
+ data = namedtuple(
+ "lcharge", "atoms orig_atoms atoms_orig_idx type center fgroup"
+ )
a_set = []
for a in all_atoms:
a_orig_idx = self.Mapper.mapid(a.idx, mtype=self.mtype, bsid=self.bsid)
a_orig = self.Mapper.id_to_atom(a_orig_idx)
- if self.is_functional_group(a, 'quartamine'):
- a_set.append(data(atoms=[a, ], orig_atoms=[a_orig, ], atoms_orig_idx=[a_orig_idx, ], type='positive',
- center=list(a.coords), fgroup='quartamine'))
- elif self.is_functional_group(a, 'tertamine'):
- a_set.append(data(atoms=[a, ], orig_atoms=[a_orig, ], atoms_orig_idx=[a_orig_idx, ], type='positive',
- center=list(a.coords),
- fgroup='tertamine'))
- if self.is_functional_group(a, 'sulfonium'):
- a_set.append(data(atoms=[a, ], orig_atoms=[a_orig, ], atoms_orig_idx=[a_orig_idx, ], type='positive',
- center=list(a.coords),
- fgroup='sulfonium'))
- if self.is_functional_group(a, 'phosphate'):
- a_contributing = [a, ]
- a_contributing_orig_idx = [a_orig_idx, ]
- [a_contributing.append(pybel.Atom(neighbor)) for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)]
- [a_contributing_orig_idx.append(self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid))
- for neighbor in a_contributing]
- orig_contributing = [self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx]
+ if self.is_functional_group(a, "quartamine"):
+ a_set.append(
+ data(
+ atoms=[a,],
+ orig_atoms=[a_orig,],
+ atoms_orig_idx=[a_orig_idx,],
+ type="positive",
+ center=list(a.coords),
+ fgroup="quartamine",
+ )
+ )
+ elif self.is_functional_group(a, "tertamine"):
a_set.append(
- data(atoms=a_contributing, orig_atoms=orig_contributing, atoms_orig_idx=a_contributing_orig_idx,
- type='negative',
- center=a.coords, fgroup='phosphate'))
- if self.is_functional_group(a, 'sulfonicacid'):
- a_contributing = [a, ]
- a_contributing_orig_idx = [a_orig_idx, ]
- [a_contributing.append(pybel.Atom(neighbor)) for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom) if
- neighbor.GetAtomicNum() == 8]
- [a_contributing_orig_idx.append(self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid))
- for neighbor in a_contributing]
- orig_contributing = [self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx]
+ data(
+ atoms=[a,],
+ orig_atoms=[a_orig,],
+ atoms_orig_idx=[a_orig_idx,],
+ type="positive",
+ center=list(a.coords),
+ fgroup="tertamine",
+ )
+ )
+ if self.is_functional_group(a, "sulfonium"):
a_set.append(
- data(atoms=a_contributing, orig_atoms=orig_contributing, atoms_orig_idx=a_contributing_orig_idx,
- type='negative',
- center=a.coords, fgroup='sulfonicacid'))
- elif self.is_functional_group(a, 'sulfate'):
- a_contributing = [a, ]
- a_contributing_orig_idx = [a_orig_idx, ]
- [a_contributing_orig_idx.append(self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid))
- for neighbor in a_contributing]
- [a_contributing.append(pybel.Atom(neighbor)) for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)]
- orig_contributing = [self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx]
+ data(
+ atoms=[a,],
+ orig_atoms=[a_orig,],
+ atoms_orig_idx=[a_orig_idx,],
+ type="positive",
+ center=list(a.coords),
+ fgroup="sulfonium",
+ )
+ )
+ if self.is_functional_group(a, "phosphate"):
+ a_contributing = [
+ a,
+ ]
+ a_contributing_orig_idx = [
+ a_orig_idx,
+ ]
+ [
+ a_contributing.append(pybel.Atom(neighbor))
+ for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ ]
+ [
+ a_contributing_orig_idx.append(
+ self.Mapper.mapid(
+ neighbor.idx, mtype=self.mtype, bsid=self.bsid
+ )
+ )
+ for neighbor in a_contributing
+ ]
+ orig_contributing = [
+ self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx
+ ]
a_set.append(
- data(atoms=a_contributing, orig_atoms=orig_contributing, atoms_orig_idx=a_contributing_orig_idx,
- type='negative',
- center=a.coords, fgroup='sulfate'))
- if self.is_functional_group(a, 'carboxylate'):
- a_contributing = [pybel.Atom(neighbor) for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
- if neighbor.GetAtomicNum() == 8]
- a_contributing_orig_idx = [self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid)
- for neighbor in a_contributing]
- orig_contributing = [self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx]
+ data(
+ atoms=a_contributing,
+ orig_atoms=orig_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="negative",
+ center=a.coords,
+ fgroup="phosphate",
+ )
+ )
+ if self.is_functional_group(a, "sulfonicacid"):
+ a_contributing = [
+ a,
+ ]
+ a_contributing_orig_idx = [
+ a_orig_idx,
+ ]
+ [
+ a_contributing.append(pybel.Atom(neighbor))
+ for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ if neighbor.GetAtomicNum() == 8
+ ]
+ [
+ a_contributing_orig_idx.append(
+ self.Mapper.mapid(
+ neighbor.idx, mtype=self.mtype, bsid=self.bsid
+ )
+ )
+ for neighbor in a_contributing
+ ]
+ orig_contributing = [
+ self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx
+ ]
a_set.append(
- data(atoms=a_contributing, orig_atoms=orig_contributing, atoms_orig_idx=a_contributing_orig_idx,
- type='negative',
- center=centroid([a.coords for a in a_contributing]), fgroup='carboxylate'))
- elif self.is_functional_group(a, 'guanidine'):
- a_contributing = [pybel.Atom(neighbor) for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
- if neighbor.GetAtomicNum() == 7]
- a_contributing_orig_idx = [self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid)
- for neighbor in a_contributing]
- orig_contributing = [self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx]
+ data(
+ atoms=a_contributing,
+ orig_atoms=orig_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="negative",
+ center=a.coords,
+ fgroup="sulfonicacid",
+ )
+ )
+ elif self.is_functional_group(a, "sulfate"):
+ a_contributing = [
+ a,
+ ]
+ a_contributing_orig_idx = [
+ a_orig_idx,
+ ]
+ [
+ a_contributing_orig_idx.append(
+ self.Mapper.mapid(
+ neighbor.idx, mtype=self.mtype, bsid=self.bsid
+ )
+ )
+ for neighbor in a_contributing
+ ]
+ [
+ a_contributing.append(pybel.Atom(neighbor))
+ for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ ]
+ orig_contributing = [
+ self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx
+ ]
a_set.append(
- data(atoms=a_contributing, orig_atoms=orig_contributing, atoms_orig_idx=a_contributing_orig_idx,
- type='positive',
- center=a.coords, fgroup='guanidine'))
+ data(
+ atoms=a_contributing,
+ orig_atoms=orig_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="negative",
+ center=a.coords,
+ fgroup="sulfate",
+ )
+ )
+ if self.is_functional_group(a, "carboxylate"):
+ a_contributing = [
+ pybel.Atom(neighbor)
+ for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ if neighbor.GetAtomicNum() == 8
+ ]
+ a_contributing_orig_idx = [
+ self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid)
+ for neighbor in a_contributing
+ ]
+ orig_contributing = [
+ self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx
+ ]
+ a_set.append(
+ data(
+ atoms=a_contributing,
+ orig_atoms=orig_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="negative",
+ center=centroid([a.coords for a in a_contributing]),
+ fgroup="carboxylate",
+ )
+ )
+ elif self.is_functional_group(a, "guanidine"):
+ a_contributing = [
+ pybel.Atom(neighbor)
+ for neighbor in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ if neighbor.GetAtomicNum() == 7
+ ]
+ a_contributing_orig_idx = [
+ self.Mapper.mapid(neighbor.idx, mtype=self.mtype, bsid=self.bsid)
+ for neighbor in a_contributing
+ ]
+ orig_contributing = [
+ self.Mapper.id_to_atom(idx) for idx in a_contributing_orig_idx
+ ]
+ a_set.append(
+ data(
+ atoms=a_contributing,
+ orig_atoms=orig_contributing,
+ atoms_orig_idx=a_contributing_orig_idx,
+ type="positive",
+ center=a.coords,
+ fgroup="guanidine",
+ )
+ )
return a_set
def find_metal_binding(self, lig_atoms, water_oxygens):
@@ -1206,67 +1858,173 @@ class Ligand(Mol):
nitrogen from imidazole; sulfur from thiolate.
"""
a_set = []
- data = namedtuple('metal_binding', 'atom orig_atom atom_orig_idx type fgroup restype resnr reschain location')
+ data = namedtuple(
+ "metal_binding",
+ "atom orig_atom atom_orig_idx type fgroup restype resnr reschain location",
+ )
for oxygen in water_oxygens:
- a_set.append(data(atom=oxygen.oxy, atom_orig_idx=oxygen.oxy_orig_idx, type='O', fgroup='water',
- restype=whichrestype(oxygen.oxy), resnr=whichresnumber(oxygen.oxy),
- reschain=whichchain(oxygen.oxy), location='water',
- orig_atom=self.Mapper.id_to_atom(oxygen.oxy_orig_idx)))
+ a_set.append(
+ data(
+ atom=oxygen.oxy,
+ atom_orig_idx=oxygen.oxy_orig_idx,
+ type="O",
+ fgroup="water",
+ restype=whichrestype(oxygen.oxy),
+ resnr=whichresnumber(oxygen.oxy),
+ reschain=whichchain(oxygen.oxy),
+ location="water",
+ orig_atom=self.Mapper.id_to_atom(oxygen.oxy_orig_idx),
+ )
+ )
# #@todo Refactor code
for a in lig_atoms:
- a_orig_idx = self.Mapper.mapid(a.idx, mtype='ligand', bsid=self.bsid)
+ a_orig_idx = self.Mapper.mapid(a.idx, mtype="ligand", bsid=self.bsid)
n_atoms = pybel.ob.OBAtomAtomIter(a.OBAtom) # Neighboring atoms
# All atomic numbers of neighboring atoms
- n_atoms_atomicnum = [n.GetAtomicNum() for n in pybel.ob.OBAtomAtomIter(a.OBAtom)]
+ n_atoms_atomicnum = [
+ n.GetAtomicNum() for n in pybel.ob.OBAtomAtomIter(a.OBAtom)
+ ]
if a.atomicnum == 8: # Oxygen
- if n_atoms_atomicnum.count('1') == 1 and len(n_atoms_atomicnum) == 2: # Oxygen in alcohol (R-[O]-H)
- a_set.append(data(atom=a, atom_orig_idx=a_orig_idx, type='O', fgroup='alcohol',
- restype=self.hetid, resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
- if True in [n.IsAromatic() for n in n_atoms] and not a.OBAtom.IsAromatic(): # Phenolate oxygen
- a_set.append(data(atom=a, atom_orig_idx=a_orig_idx, type='O', fgroup='phenolate',
- restype=self.hetid, resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ if (
+ n_atoms_atomicnum.count("1") == 1 and len(n_atoms_atomicnum) == 2
+ ): # Oxygen in alcohol (R-[O]-H)
+ a_set.append(
+ data(
+ atom=a,
+ atom_orig_idx=a_orig_idx,
+ type="O",
+ fgroup="alcohol",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
+ if (
+ True in [n.IsAromatic() for n in n_atoms]
+ and not a.OBAtom.IsAromatic()
+ ): # Phenolate oxygen
+ a_set.append(
+ data(
+ atom=a,
+ atom_orig_idx=a_orig_idx,
+ type="O",
+ fgroup="phenolate",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
if a.atomicnum == 6: # It's a carbon atom
- if n_atoms_atomicnum.count(8) == 2 and n_atoms_atomicnum.count(6) == 1: # It's a carboxylate group
+ if (
+ n_atoms_atomicnum.count(8) == 2 and n_atoms_atomicnum.count(6) == 1
+ ): # It's a carboxylate group
for neighbor in [n for n in n_atoms if n.GetAtomicNum() == 8]:
- neighbor_orig_idx = self.Mapper.mapid(neighbor.GetIdx(), mtype='ligand', bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(neighbor), atom_orig_idx=neighbor_orig_idx, type='O',
- fgroup='carboxylate',
- restype=self.hetid,
- resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ neighbor_orig_idx = self.Mapper.mapid(
+ neighbor.GetIdx(), mtype="ligand", bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(neighbor),
+ atom_orig_idx=neighbor_orig_idx,
+ type="O",
+ fgroup="carboxylate",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
if a.atomicnum == 15: # It's a phosphor atom
if n_atoms_atomicnum.count(8) >= 3: # It's a phosphoryl
for neighbor in [n for n in n_atoms if n.GetAtomicNum() == 8]:
- neighbor_orig_idx = self.Mapper.mapid(neighbor.GetIdx(), mtype='ligand', bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(neighbor), atom_orig_idx=neighbor_orig_idx, type='O',
- fgroup='phosphoryl',
- restype=self.hetid,
- resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
- if n_atoms_atomicnum.count(8) == 2: # It's another phosphor-containing group #@todo (correct name?)
+ neighbor_orig_idx = self.Mapper.mapid(
+ neighbor.GetIdx(), mtype="ligand", bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(neighbor),
+ atom_orig_idx=neighbor_orig_idx,
+ type="O",
+ fgroup="phosphoryl",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
+ if (
+ n_atoms_atomicnum.count(8) == 2
+ ): # It's another phosphor-containing group #@todo (correct name?)
for neighbor in [n for n in n_atoms if n.GetAtomicNum() == 8]:
- neighbor_orig_idx = self.Mapper.mapid(neighbor.GetIdx(), mtype='ligand', bsid=self.bsid)
- a_set.append(data(atom=pybel.Atom(neighbor), atom_orig_idx=neighbor_orig_idx, type='O',
- fgroup='phosphor.other', restype=self.hetid,
- resnr=self.position,
- reschain=self.chain, location='ligand',
- orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ neighbor_orig_idx = self.Mapper.mapid(
+ neighbor.GetIdx(), mtype="ligand", bsid=self.bsid
+ )
+ a_set.append(
+ data(
+ atom=pybel.Atom(neighbor),
+ atom_orig_idx=neighbor_orig_idx,
+ type="O",
+ fgroup="phosphor.other",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
if a.atomicnum == 7: # It's a nitrogen atom
if n_atoms_atomicnum.count(6) == 2: # It's imidazole/pyrrole or similar
- a_set.append(data(atom=a, atom_orig_idx=a_orig_idx, type='N', fgroup='imidazole/pyrrole',
- restype=self.hetid, resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ a_set.append(
+ data(
+ atom=a,
+ atom_orig_idx=a_orig_idx,
+ type="N",
+ fgroup="imidazole/pyrrole",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
if a.atomicnum == 16: # It's a sulfur atom
- if True in [n.IsAromatic() for n in n_atoms] and not a.OBAtom.IsAromatic(): # Thiolate
- a_set.append(data(atom=a, atom_orig_idx=a_orig_idx, type='S', fgroup='thiolate',
- restype=self.hetid, resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ if (
+ True in [n.IsAromatic() for n in n_atoms]
+ and not a.OBAtom.IsAromatic()
+ ): # Thiolate
+ a_set.append(
+ data(
+ atom=a,
+ atom_orig_idx=a_orig_idx,
+ type="S",
+ fgroup="thiolate",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
if set(n_atoms_atomicnum) == {26}: # Sulfur in Iron sulfur cluster
- a_set.append(data(atom=a, atom_orig_idx=a_orig_idx, type='S', fgroup='iron-sulfur.cluster',
- restype=self.hetid, resnr=self.position, reschain=self.chain,
- location='ligand', orig_atom=self.Mapper.id_to_atom(a_orig_idx)))
+ a_set.append(
+ data(
+ atom=a,
+ atom_orig_idx=a_orig_idx,
+ type="S",
+ fgroup="iron-sulfur.cluster",
+ restype=self.hetid,
+ resnr=self.position,
+ reschain=self.chain,
+ location="ligand",
+ orig_atom=self.Mapper.id_to_atom(a_orig_idx),
+ )
+ )
return a_set
@@ -1278,43 +2036,54 @@ class PDBComplex:
"""
def __init__(self):
- self.interaction_sets = {} # Dictionary with site identifiers as keys and object as value
+ self.interaction_sets = (
+ {}
+ ) # Dictionary with site identifiers as keys and object as value
self.protcomplex = None
self.filetype = None
self.atoms = {} # Dictionary of Pybel atoms, accessible by their idx
self.sourcefiles = {}
self.information = {}
- self.corrected_pdb = ''
+ self.corrected_pdb = ""
self._output_path = tempfile.gettempdir()
self.pymol_name = None
self.modres = set()
self.resis = []
self.altconf = [] # Atom idx of atoms with alternate conformations
- self.covalent = [] # Covalent linkages between ligands and protein residues/other ligands
+ self.covalent = (
+ []
+ ) # Covalent linkages between ligands and protein residues/other ligands
self.excluded = [] # Excluded ligands
self.Mapper = Mapper()
self.ligands = []
def __str__(self):
- formatted_lig_names = [":".join([x.hetid, x.chain, str(x.position)]) for x in self.ligands]
+ formatted_lig_names = [
+ ":".join([x.hetid, x.chain, str(x.position)]) for x in self.ligands
+ ]
return "Protein structure %s with ligands:\n" % (self.pymol_name) + "\n".join(
- [lig for lig in formatted_lig_names])
+ [lig for lig in formatted_lig_names]
+ )
def load_pdb(self, pdbpath, as_string=False):
"""Loads a pdb file with protein AND ligand(s), separates and prepares them.
If specified 'as_string', the input is a PDB string instead of a path."""
if as_string:
- self.sourcefiles['pdbcomplex.original'] = None
- self.sourcefiles['pdbcomplex'] = None
- self.sourcefiles['pdbstring'] = pdbpath
+ self.sourcefiles["pdbcomplex.original"] = None
+ self.sourcefiles["pdbcomplex"] = None
+ self.sourcefiles["pdbstring"] = pdbpath
else:
- self.sourcefiles['pdbcomplex.original'] = pdbpath
- self.sourcefiles['pdbcomplex'] = pdbpath
- self.information['pdbfixes'] = False
- pdbparser = PDBParser(pdbpath, as_string=as_string) # Parse PDB file to find errors and get additional data
+ self.sourcefiles["pdbcomplex.original"] = pdbpath
+ self.sourcefiles["pdbcomplex"] = pdbpath
+ self.information["pdbfixes"] = False
+ pdbparser = PDBParser(
+ pdbpath, as_string=as_string
+ ) # Parse PDB file to find errors and get additional data
# #@todo Refactor and rename here
self.Mapper.proteinmap = pdbparser.proteinmap
- self.Mapper.reversed_proteinmap = {v: k for k, v in self.Mapper.proteinmap.items()}
+ self.Mapper.reversed_proteinmap = {
+ v: k for k, v in self.Mapper.proteinmap.items()
+ }
self.modres = pdbparser.modres
self.covalent = pdbparser.covalent
self.altconf = pdbparser.altconformations
@@ -1322,78 +2091,103 @@ class PDBComplex:
if not config.PLUGIN_MODE:
if pdbparser.num_fixed_lines > 0:
- logger.info(f'{pdbparser.num_fixed_lines} lines automatically fixed in PDB input file')
+ logger.info(
+ f"{pdbparser.num_fixed_lines} lines automatically fixed in PDB input file"
+ )
# Save modified PDB file
if not as_string:
- basename = os.path.basename(pdbpath).split('.')[0]
+ basename = os.path.basename(pdbpath).split(".")[0]
else:
basename = "from_stdin"
- pdbpath_fixed = tmpfile(prefix='plipfixed.' + basename + '_', direc=self.output_path)
+ pdbpath_fixed = tmpfile(
+ prefix="plipfixed." + basename + "_", direc=self.output_path
+ )
create_folder_if_not_exists(self.output_path)
- self.sourcefiles['pdbcomplex'] = pdbpath_fixed
- self.corrected_pdb = re.sub(r'[^\x00-\x7F]+', ' ', self.corrected_pdb) # Strip non-unicode chars
- if not config.NOFIXFILE: # Only write to file if this option is not activated
- with open(pdbpath_fixed, 'w') as f:
+ self.sourcefiles["pdbcomplex"] = pdbpath_fixed
+ self.corrected_pdb = re.sub(
+ r"[^\x00-\x7F]+", " ", self.corrected_pdb
+ ) # Strip non-unicode chars
+ if (
+ not config.NOFIXFILE
+ ): # Only write to file if this option is not activated
+ with open(pdbpath_fixed, "w") as f:
f.write(self.corrected_pdb)
- self.information['pdbfixes'] = True
+ self.information["pdbfixes"] = True
if not as_string:
- self.sourcefiles['filename'] = os.path.basename(self.sourcefiles['pdbcomplex'])
+ self.sourcefiles["filename"] = os.path.basename(
+ self.sourcefiles["pdbcomplex"]
+ )
self.protcomplex, self.filetype = read_pdb(self.corrected_pdb, as_string=True)
# Update the model in the Mapper class instance
self.Mapper.original_structure = self.protcomplex.OBMol
- logger.info('PDB structure successfully read')
+ logger.info("PDB structure successfully read")
# Determine (temporary) PyMOL Name from Filename
- self.pymol_name = pdbpath.split('/')[-1].split('.')[0] + '-Protein'
+ self.pymol_name = pdbpath.split("/")[-1].split(".")[0] + "-Protein"
# Replace characters causing problems in PyMOL
- self.pymol_name = self.pymol_name.replace(' ', '').replace('(', '').replace(')', '').replace('-', '_')
+ self.pymol_name = (
+ self.pymol_name.replace(" ", "")
+ .replace("(", "")
+ .replace(")", "")
+ .replace("-", "_")
+ )
# But if possible, name it after PDBID in Header
- if 'HEADER' in self.protcomplex.data: # If the PDB file has a proper header
- potential_name = self.protcomplex.data['HEADER'][56:60].lower()
- if extract_pdbid(potential_name) != 'UnknownProtein':
+ if "HEADER" in self.protcomplex.data: # If the PDB file has a proper header
+ potential_name = self.protcomplex.data["HEADER"][56:60].lower()
+ if extract_pdbid(potential_name) != "UnknownProtein":
self.pymol_name = potential_name
- logger.debug(f'PyMOL name set as: {self.pymol_name}')
+ logger.debug(f"PyMOL name set as: {self.pymol_name}")
# Extract and prepare ligands
- ligandfinder = LigandFinder(self.protcomplex, self.altconf, self.modres, self.covalent, self.Mapper)
+ ligandfinder = LigandFinder(
+ self.protcomplex, self.altconf, self.modres, self.covalent, self.Mapper
+ )
self.ligands = ligandfinder.ligands
self.excluded = ligandfinder.excluded
# decide whether to add polar hydrogens
if not config.NOHYDRO:
if not as_string:
- basename = os.path.basename(pdbpath).split('.')[0]
+ basename = os.path.basename(pdbpath).split(".")[0]
else:
basename = "from_stdin"
self.protcomplex.OBMol.AddPolarHydrogens()
- output_path = os.path.join(self._output_path, f'{basename}_protonated.pdb')
- self.protcomplex.write('pdb', output_path, overwrite=True)
- logger.info(f'protonated structure written to {output_path}')
+ output_path = os.path.join(self._output_path, f"{basename}_protonated.pdb")
+ self.protcomplex.write("pdb", output_path, overwrite=True)
+ logger.info(f"protonated structure written to {output_path}")
else:
- logger.warning('no polar hydrogens will be assigned (make sure your structure contains hydrogens)')
+ logger.warning(
+ "no polar hydrogens will be assigned (make sure your structure contains hydrogens)"
+ )
for atm in self.protcomplex:
self.atoms[atm.idx] = atm
if len(self.excluded) != 0:
- logger.info(f'excluded molecules as ligands: {self.excluded}')
+ logger.info(f"excluded molecules as ligands: {self.excluded}")
if config.DNARECEPTOR:
- self.resis = [obres for obres in pybel.ob.OBResidueIter(
- self.protcomplex.OBMol) if obres.GetName() in config.DNA + config.RNA]
+ self.resis = [
+ obres
+ for obres in pybel.ob.OBResidueIter(self.protcomplex.OBMol)
+ if obres.GetName() in config.DNA + config.RNA
+ ]
else:
- self.resis = [obres for obres in pybel.ob.OBResidueIter(
- self.protcomplex.OBMol) if obres.GetResidueProperty(0)]
+ self.resis = [
+ obres
+ for obres in pybel.ob.OBResidueIter(self.protcomplex.OBMol)
+ if obres.GetResidueProperty(0)
+ ]
num_ligs = len(self.ligands)
if num_ligs == 1:
- logger.info('analyzing one ligand')
+ logger.info("analyzing one ligand")
elif num_ligs > 1:
- logger.info(f'analyzing {num_ligs} ligands')
+ logger.info(f"analyzing {num_ligs} ligands")
else:
- logger.info(f'structure contains no ligands')
+ logger.info(f"structure contains no ligands")
def analyze(self):
"""Triggers analysis of all complexes in structure"""
@@ -1405,42 +2199,66 @@ class PDBComplex:
single_sites = []
for member in ligand.members:
- single_sites.append(':'.join([str(x) for x in member]))
- site = ' + '.join(single_sites)
- site = site if not len(site) > 20 else site[:20] + '...'
- longname = ligand.longname if not len(ligand.longname) > 20 else ligand.longname[:20] + '...'
- ligtype = 'unspecified type' if ligand.type == 'UNSPECIFIED' else ligand.type
- ligtext = f'{longname} [{ligtype}] -- {site}'
- logger.info(f'processing ligand {ligtext}')
- if ligtype == 'PEPTIDE':
- logger.info(f'chain {ligand.chain} will be processed in [PEPTIDE / INTER-CHAIN] mode')
- if ligtype == 'INTRA':
- logger.info(f'chain {ligand.chain} will be processed in [INTRA-CHAIN] mode')
- any_in_biolip = len(set([x[0] for x in ligand.members]).intersection(config.biolip_list)) != 0
-
- if ligtype not in ['POLYMER', 'DNA', 'ION', 'DNA+ION', 'RNA+ION', 'SMALLMOLECULE+ION'] and any_in_biolip:
- logger.info('may be biologically irrelevant')
+ single_sites.append(":".join([str(x) for x in member]))
+ site = " + ".join(single_sites)
+ site = site if not len(site) > 20 else site[:20] + "..."
+ longname = (
+ ligand.longname
+ if not len(ligand.longname) > 20
+ else ligand.longname[:20] + "..."
+ )
+ ligtype = "unspecified type" if ligand.type == "UNSPECIFIED" else ligand.type
+ ligtext = f"{longname} [{ligtype}] -- {site}"
+ logger.info(f"processing ligand {ligtext}")
+ if ligtype == "PEPTIDE":
+ logger.info(
+ f"chain {ligand.chain} will be processed in [PEPTIDE / INTER-CHAIN] mode"
+ )
+ if ligtype == "INTRA":
+ logger.info(f"chain {ligand.chain} will be processed in [INTRA-CHAIN] mode")
+ any_in_biolip = (
+ len(set([x[0] for x in ligand.members]).intersection(config.biolip_list))
+ != 0
+ )
+
+ if (
+ ligtype
+ not in ["POLYMER", "DNA", "ION", "DNA+ION", "RNA+ION", "SMALLMOLECULE+ION"]
+ and any_in_biolip
+ ):
+ logger.info("may be biologically irrelevant")
lig_obj = Ligand(self, ligand)
cutoff = lig_obj.max_dist_to_center + config.BS_DIST
bs_res = self.extract_bs(cutoff, lig_obj.centroid, self.resis)
# Get a list of all atoms belonging to the binding site, search by idx
- bs_atoms = [self.atoms[idx] for idx in [i for i in self.atoms.keys()
- if self.atoms[i].OBAtom.GetResidue().GetIdx() in bs_res]
- if idx in self.Mapper.proteinmap and self.Mapper.mapid(idx, mtype='protein') not in self.altconf]
- if ligand.type == 'PEPTIDE':
+ bs_atoms = [
+ self.atoms[idx]
+ for idx in [
+ i
+ for i in self.atoms.keys()
+ if self.atoms[i].OBAtom.GetResidue().GetIdx() in bs_res
+ ]
+ if idx in self.Mapper.proteinmap
+ and self.Mapper.mapid(idx, mtype="protein") not in self.altconf
+ ]
+ if ligand.type == "PEPTIDE":
# If peptide, don't consider the peptide chain as part of the protein binding site
- bs_atoms = [a for a in bs_atoms if a.OBAtom.GetResidue().GetChain() != lig_obj.chain]
- if ligand.type == 'INTRA':
+ bs_atoms = [
+ a for a in bs_atoms if a.OBAtom.GetResidue().GetChain() != lig_obj.chain
+ ]
+ if ligand.type == "INTRA":
# Interactions within the chain
- bs_atoms = [a for a in bs_atoms if a.OBAtom.GetResidue().GetChain() == lig_obj.chain]
+ bs_atoms = [
+ a for a in bs_atoms if a.OBAtom.GetResidue().GetChain() == lig_obj.chain
+ ]
bs_atoms_refined = []
# Create hash with BSRES -> (MINDIST_TO_LIG, AA_TYPE)
# and refine binding site atom selection with exact threshold
min_dist = {}
for r in bs_atoms:
- bs_res_id = ''.join([str(whichresnumber(r)), whichchain(r)])
+ bs_res_id = "".join([str(whichresnumber(r)), whichchain(r)])
for l in ligand.mol.atoms:
distance = euclidean3d(r.coords, l.coords)
if bs_res_id not in min_dist:
@@ -1450,25 +2268,40 @@ class PDBComplex:
if distance <= config.BS_DIST and r not in bs_atoms_refined:
bs_atoms_refined.append(r)
num_bs_atoms = len(bs_atoms_refined)
- logger.info(f'binding site atoms in vicinity ({config.BS_DIST} A max. dist: {num_bs_atoms})')
-
- bs_obj = BindingSite(bs_atoms_refined, self.protcomplex, self, self.altconf, min_dist, self.Mapper)
+ logger.info(
+ f"binding site atoms in vicinity ({config.BS_DIST} A max. dist: {num_bs_atoms})"
+ )
+
+ bs_obj = BindingSite(
+ bs_atoms_refined,
+ self.protcomplex,
+ self,
+ self.altconf,
+ min_dist,
+ self.Mapper,
+ )
pli_obj = PLInteraction(lig_obj, bs_obj, self)
self.interaction_sets[ligand.mol.title] = pli_obj
def extract_bs(self, cutoff, ligcentroid, resis):
"""Return list of ids from residues belonging to the binding site"""
- return [obres.GetIdx() for obres in resis if self.res_belongs_to_bs(obres, cutoff, ligcentroid)]
+ return [
+ obres.GetIdx()
+ for obres in resis
+ if self.res_belongs_to_bs(obres, cutoff, ligcentroid)
+ ]
def res_belongs_to_bs(self, res, cutoff, ligcentroid):
"""Check for each residue if its centroid is within a certain distance to the ligand centroid.
Additionally checks if a residue belongs to a chain restricted by the user (e.g. by defining a peptide chain)"""
- rescentroid = centroid([(atm.x(), atm.y(), atm.z()) for atm in pybel.ob.OBResidueAtomIter(res)])
+ rescentroid = centroid(
+ [(atm.x(), atm.y(), atm.z()) for atm in pybel.ob.OBResidueAtomIter(res)]
+ )
# Check geometry
near_enough = True if euclidean3d(rescentroid, ligcentroid) < cutoff else False
# Check chain membership
restricted_chain = True if res.GetChain() in config.PEPTIDES else False
- return (near_enough and not restricted_chain)
+ return near_enough and not restricted_chain
def get_atom(self, idx):
return self.atoms[idx]
diff --git a/plip/test/test_command_line.py b/plip/test/test_command_line.py
index d3ab332..b561997 100644
--- a/plip/test/test_command_line.py
+++ b/plip/test/test_command_line.py
@@ -20,35 +20,46 @@ class CommandLineTest(unittest.TestCase):
def test_empty_input_file(self):
"""Input file is empty."""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -f ./special/empty.pdb -o {self.tmp_dir.name}',
- shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -f ./special/empty.pdb -o {self.tmp_dir.name}",
+ shell=True,
+ )
self.assertEqual(exitcode, 1)
def test_invalid_pdb_id(self):
"""A PDB ID with no valid PDB record is provided."""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -i xx1x -o {self.tmp_dir.name}', shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -i xx1x -o {self.tmp_dir.name}", shell=True
+ )
self.assertEqual(exitcode, 1)
def test_invalid_input_file(self):
"""A file is provided which is not a PDB file."""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -f ./special/non-pdb.pdb -o {self.tmp_dir.name}',
- shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -f ./special/non-pdb.pdb -o {self.tmp_dir.name}",
+ shell=True,
+ )
self.assertEqual(exitcode, 1)
def test_pdb_format_not_available(self):
"""A valid PDB ID is provided, but there is no entry in PDB format from wwPDB"""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -i 4v59 -o {self.tmp_dir.name}', shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -i 4v59 -o {self.tmp_dir.name}", shell=True
+ )
self.assertEqual(exitcode, 1)
def test_valid_pdb(self):
"""A PDB ID with no valid PDB record is provided."""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -x -f ./pdb/1eve.pdb -o {self.tmp_dir.name}',
- shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -x -f ./pdb/1eve.pdb -o {self.tmp_dir.name}",
+ shell=True,
+ )
self.assertEqual(len(os.listdir(self.tmp_dir.name)), 2)
self.assertEqual(exitcode, 0)
def test_stdout(self):
"""A PDB ID with no valid PDB record is provided."""
- exitcode = subprocess.call(f'{sys.executable} ../plipcmd.py -t -f ./pdb/1eve.pdb -O', shell=True)
+ exitcode = subprocess.call(
+ f"{sys.executable} ../plipcmd.py -t -f ./pdb/1eve.pdb -O", shell=True
+ )
self.assertEqual(exitcode, 0)
-
diff --git a/plip/test/test_hydrogen_bonds.py b/plip/test/test_hydrogen_bonds.py
index 75cae6c..f673c6e 100644
--- a/plip/test/test_hydrogen_bonds.py
+++ b/plip/test/test_hydrogen_bonds.py
@@ -8,31 +8,35 @@ def characterize_complex(pdb_file: str, binding_site_id: str) -> PLInteraction:
pdb_complex = PDBComplex()
pdb_complex.load_pdb(pdb_file)
for ligand in pdb_complex.ligands:
- if ':'.join([ligand.hetid, ligand.chain, str(ligand.position)]) == binding_site_id:
+ if (
+ ":".join([ligand.hetid, ligand.chain, str(ligand.position)])
+ == binding_site_id
+ ):
pdb_complex.characterize_complex(ligand)
return pdb_complex.interaction_sets[binding_site_id]
class HydrogenBondTestCase(unittest.TestCase):
-
def test_4dst_nondeterministic_protonation(self):
config.NOHYDRO = False
for i in range(0, 10):
- interactions = characterize_complex('./pdb/4dst.pdb', 'GCP:A:202')
+ interactions = characterize_complex("./pdb/4dst.pdb", "GCP:A:202")
all_hbonds = interactions.hbonds_ldon + interactions.hbonds_pdon
self.assertTrue(len(all_hbonds) == 16 or len(all_hbonds) == 17)
def test_4dst_deterministic_protonation(self):
config.NOHYDRO = True
for i in range(0, 10):
- interactions = characterize_complex('./pdb/4dst_protonated.pdb', 'GCP:A:202')
+ interactions = characterize_complex(
+ "./pdb/4dst_protonated.pdb", "GCP:A:202"
+ )
all_hbonds = interactions.hbonds_ldon + interactions.hbonds_pdon
self.assertTrue(len(all_hbonds) == 16)
def test_no_protonation(self):
config.NOHYDRO = True
- interactions1 = characterize_complex('./pdb/1x0n_state_1.pdb', 'DTF:A:174')
+ interactions1 = characterize_complex("./pdb/1x0n_state_1.pdb", "DTF:A:174")
self.assertEqual(len(interactions1.hbonds_ldon), 0)
config.NOHYDRO = False
- interactions2 = characterize_complex('./pdb/1x0n_state_1.pdb', 'DTF:A:174')
- self.assertEqual(len(interactions2.hbonds_ldon), 1) \ No newline at end of file
+ interactions2 = characterize_complex("./pdb/1x0n_state_1.pdb", "DTF:A:174")
+ self.assertEqual(len(interactions2.hbonds_ldon), 1)
generated by cgit v1.2.3 (git 2.25.1) at 2024-11-21 13:36:49 +0000