diff options
Diffstat (limited to 'scripts/makeReport.py')
| -rw-r--r-- | scripts/makeReport.py | 162 |
1 files changed, 86 insertions, 76 deletions
diff --git a/scripts/makeReport.py b/scripts/makeReport.py index 2a32d29..c83928d 100644 --- a/scripts/makeReport.py +++ b/scripts/makeReport.py @@ -77,13 +77,14 @@ for ligand in natural_ligands: for x in doc.report.bindingsite[ ligand ].interactions.hydrophobic_interactions.hydrophobic_interaction: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.ligcarbonidx.cdata) - l.append(x.protcarbonidx.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.ligcarbonidx.cdata, + x.protcarbonidx.cdata, + ] i += 1 tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") @@ -108,15 +109,16 @@ for ligand in natural_ligands: for x in doc.report.bindingsite[ ligand ].interactions.hydrogen_bonds.hydrogen_bond: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist_h_a.cdata) - l.append(x.dist_d_a.cdata) - l.append(x.don_angle.cdata) - l.append(x.protisdon.cdata) - l.append(x.sidechain.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist_h_a.cdata, + x.dist_d_a.cdata, + x.don_angle.cdata, + x.protisdon.cdata, + x.sidechain.cdata, + ] l.append((x.donoridx.cdata + "[" + x.donortype.cdata + "]")) l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) i += 1 @@ -237,13 +239,14 @@ if fallback == 0: for x in doc.report.bindingsite[ indexForUNL ].interactions.hydrophobic_interactions.hydrophobic_interaction: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.ligcarbonidx.cdata) - l.append(x.protcarbonidx.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.ligcarbonidx.cdata, + x.protcarbonidx.cdata, + ] i += 1 tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") @@ -267,15 +270,16 @@ if fallback == 0: for x in doc.report.bindingsite[ indexForUNL ].interactions.hydrogen_bonds.hydrogen_bond: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist_h_a.cdata) - l.append(x.dist_d_a.cdata) - l.append(x.don_angle.cdata) - l.append(x.protisdon.cdata) - l.append(x.sidechain.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist_h_a.cdata, + x.dist_d_a.cdata, + x.don_angle.cdata, + x.protisdon.cdata, + x.sidechain.cdata, + ] l.append((x.donoridx.cdata + "[" + x.donortype.cdata + "]")) l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) i += 1 @@ -299,13 +303,14 @@ if fallback == 0: for x in doc.report.bindingsite[ indexForUNL ].interactions.salt_bridges.salt_bridge: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.protispos.cdata) - l.append(x.lig_group.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.protispos.cdata, + x.lig_group.cdata, + ] atoms = [] for y in x.lig_idx_list.idx: atoms.append(y.cdata) @@ -322,13 +327,14 @@ if fallback == 0: for x in doc.report.bindingsite[ indexForUNL ].interactions.pi_cation_interactions.pi_cation_interaction: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.offset.cdata) - l.append(x.protcharged.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.offset.cdata, + x.protcharged.cdata, + ] atoms = [] for y in x.lig_idx_list.idx: atoms.append(y.cdata) @@ -347,13 +353,14 @@ elif fallback == 1: ) in ( doc.report.bindingsite.interactions.hydrophobic_interactions.hydrophobic_interaction ): - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.ligcarbonidx.cdata) - l.append(x.protcarbonidx.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.ligcarbonidx.cdata, + x.protcarbonidx.cdata, + ] i += 1 tableBody.append(l) print(tabulate(tableBody, headers=tableHeaders), end="\n\n") @@ -375,15 +382,16 @@ elif fallback == 1: ] i = 1 for x in doc.report.bindingsite.interactions.hydrogen_bonds.hydrogen_bond: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist_h_a.cdata) - l.append(x.dist_d_a.cdata) - l.append(x.don_angle.cdata) - l.append(x.protisdon.cdata) - l.append(x.sidechain.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist_h_a.cdata, + x.dist_d_a.cdata, + x.don_angle.cdata, + x.protisdon.cdata, + x.sidechain.cdata, + ] l.append((x.donoridx.cdata + "[" + x.donortype.cdata + "]")) l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) i += 1 @@ -405,13 +413,14 @@ elif fallback == 1: ] i = 1 for x in doc.report.bindingsite.interactions.salt_bridges.salt_bridge: - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.protispos.cdata) - l.append(x.lig_group.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.protispos.cdata, + x.lig_group.cdata, + ] atoms = [] for y in x.lig_idx_list.idx: atoms.append(y.cdata) @@ -430,13 +439,14 @@ elif fallback == 1: ) in ( doc.report.bindingsite.interactions.pi_cation_interactions.pi_cation_interaction ): - l = [] - l.append(i) - l.append(x.resnr.cdata) - l.append(x.restype.cdata) - l.append(x.dist.cdata) - l.append(x.offset.cdata) - l.append(x.protcharged.cdata) + l = [ + i, + x.resnr.cdata, + x.restype.cdata, + x.dist.cdata, + x.offset.cdata, + x.protcharged.cdata, + ] atoms = [] for y in x.lig_idx_list.idx: atoms.append(y.cdata) |