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Diffstat (limited to 'plip/exchange/report.py')
| -rw-r--r-- | plip/exchange/report.py | 497 |
1 files changed, 497 insertions, 0 deletions
diff --git a/plip/exchange/report.py b/plip/exchange/report.py new file mode 100644 index 0000000..a559bf8 --- /dev/null +++ b/plip/exchange/report.py @@ -0,0 +1,497 @@ +import time +from operator import itemgetter + +import lxml.etree as et + +from plip.basic import config +from plip.basic.config import __version__ +from plip.structure.preparation import PDBComplex + + +class StructureReport: + """Creates reports (xml or txt) for one structure/""" + + def __init__(self, mol: PDBComplex, outputprefix: str = 'report'): + self.mol = mol + self.excluded = self.mol.excluded + self.xmlreport = self.construct_xml_tree() + self.txtreport = self.construct_txt_file() + self.get_bindingsite_data() + self.outpath = mol.output_path + self.outputprefix = outputprefix + + def construct_xml_tree(self): + """Construct the basic XML tree""" + report = et.Element('report') + plipversion = et.SubElement(report, 'plipversion') + plipversion.text = __version__ + 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" + + maintainer_information = et.SubElement(report, 'maintainer_information') + maintainer_information.text = config.__maintainer__ + mode = et.SubElement(report, 'mode') + if config.DNARECEPTOR: + mode.text = 'dna_receptor' + else: + mode.text = 'default' + pdbid = et.SubElement(report, 'pdbid') + pdbid.text = self.mol.pymol_name.upper() + 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') + for i, exlig in enumerate(self.excluded): + e = et.SubElement(exligs, 'excluded_ligand', id=str(i + 1)) + e.text = exlig + 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)]) + 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.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') + if len(self.excluded) != 0: + 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') + return textlines + + def get_bindingsite_data(self): + """Get the additional data for the binding sites""" + 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') + 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') + else: + 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) + else: + output = et.tostring(self.xmlreport, pretty_print=True) + if config.RAWSTRING: + output = repr(output) + print(output) + + 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] + else: + output = '\n'.join(self.txtreport) + if config.RAWSTRING: + output = repr(output) + print(output) + + +class BindingSiteReport: + """Gather report data and generate reports for one binding site in different formats.""" + + def __init__(self, plcomplex): + + ################ + # GENERAL DATA # + ################ + + self.complex = plcomplex + 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.longname = self.ligand.longname + self.ligtype = self.ligand.type + self.bs_res = self.bindingsite.bs_res + self.min_dist = self.bindingsite.min_dist + self.bs_res_interacting = self.complex.interacting_res + self.pdbid = self.complex.pdbid.upper() + self.lig_members = self.complex.lig_members + self.interacting_chains = self.complex.interacting_chains + + ############################ + # HYDROPHOBIC INTERACTIONS # + ############################ + + self.hydrophobic_features = ( + '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)) + + ################## + # 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') + 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)) + + ################# + # 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') + # 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)) + + ################ + # SALT BRIDGES # + ################ + + self.saltbridge_features = ( + '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))) + 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))) + + ############### + # PI-STACKING # + ############### + + self.pistacking_features = ( + '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))) + + ########################## + # 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') + 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))) + 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))) + + ################# + # 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') + 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)) + + ################### + # 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') + 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)) + + 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)) + for line in info: + 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.""" + # Determine cell width for each column + cell_dict = {} + for i, row in enumerate(array): + for j, val in enumerate(row): + if j not in cell_dict: + 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 + + # Format top line + num_cols = len(array[0]) + form = '+' + for col in range(num_cols): + form += (cell_dict[col] + 1) * '-' + form += '+' + form += '\n' + + # Format values + for i, row in enumerate(array): + form += '| ' + for j, val in enumerate(row): + cell_width = cell_dict[j] + form += str(val) + (cell_width - len(val)) * ' ' + '| ' + form.rstrip() + form += '\n' + + # Seperation lines + form += '+' + if i == 0: + sign = '=' + else: + sign = '-' + for col in range(num_cols): + form += (cell_dict[col] + 1) * sign + 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) + txt.append(titletext) + for i, member in enumerate(self.lig_members[1:]): + 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]]: + 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)) + if not len(interaction_information) == 0: + + txt.append('\n**%s**' % iname) + table = [features, ] + for single_contact in interaction_information: + values = [] + for x in single_contact: + if type(x) == str: + values.append(x) + elif type(x) == tuple and len(x) == 3: # Coordinates + values.append("%.3f, %.3f, %.3f" % x) + else: + values.append(str(x)) + table.append(values) + txt.append(self.rst_table(table)) + 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') + + # 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') + num_hbd.text = str(self.ligand.num_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.text = str(self.ligand.num_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.text = str(self.ligand.num_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.text = str(self.ligand.num_rings) + 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.text = str(self.ligand.molweight) + logp = et.SubElement(lig_properties, 'logp') + logp.text = str(self.ligand.logp) + + 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.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] + aatype = self.min_dist[bsres][1] + 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' + 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 + 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.text = bsid + 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)) + 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)) + else: # Metal Complex[es] + 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': + 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)) + idx.text = str(atm_idx) + 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 + 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)) + + # 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)]) + 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]) + else: + smiles_to_pdb.text = '' + + return report |