diff options
| -rw-r--r-- | scripts/makeReport.py | 61 |
1 files changed, 59 insertions, 2 deletions
diff --git a/scripts/makeReport.py b/scripts/makeReport.py index 79d9c70..49b69f0 100644 --- a/scripts/makeReport.py +++ b/scripts/makeReport.py @@ -45,13 +45,70 @@ for x in doc.report.bindingsite: name = doc.report.pdbid.cdata #print(("# " + (name.replace("_"," ")).replace("PROTEIN","")), end="\n\n") +fallback = 0 print("## Visualisation", end="\n\n") print(f'', end="\n\n") -print("## Interactions", end="\n\n") +natural_ligands = [] +showNaturalLigands = True + +try: + for x in range(len(doc.report.bindingsite)): + if doc.report.bindingsite[x]['has_interactions'] == 'True' and x != indexForUNL: + natural_ligands.append(x) +except: + fallback==1 + +if natural_ligands == []: + showNaturalLigands == False + +for ligand in natural_ligands: + print("### Natural Ligand " + str(x),end="\n\n") + if doc.report.bindingsite[ligand].interactions.hydrophobic_interactions.cdata == '': + print("No Hydrophobic Interactions Found",end="\n\n") + else: + print("#### Hydrophobic Interactions",end="\n\n") + tableBody = [] + tableHeaders = ['No.','Res.','AA','Dist','Ligand Atom','Proton Atom'] + i = 1 + 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) + i += 1 + tableBody.append(l) + print(tabulate(tableBody, headers=tableHeaders), end="\n\n") + if doc.report.bindingsite[ligand].interactions.hydrogen_bonds.cdata == '': + print("No Hydrogen Bonds Found", end="\n\n") + else: + print("## Hydrogen Bonds",end="\n\n") + tableBody = [] + tableHeaders = ['No.','Res.','AA','Dist H-A','Dist D-A','Don Angle','Protisdon?','Sidechain?','D. Atom','A. Atom'] + i = 1 + 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.append((x.donoridx.cdata + "[" + x.donortype.cdata + "]")) + l.append((x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + i += 1 + tableBody.append(l) + #print(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, (x.donoridx.cdata + "[" + x.donortype.cdata + "]"), (x.acceptoridx.cdata + "[" + x.acceptortype.cdata + "]")) + print(tabulate(tableBody, headers=tableHeaders), end="\n\n") + +print("## Ligand Interactions", end="\n\n") -fallback = 0 try: if doc.report.bindingsite[indexForUNL].interactions.hydrophobic_interactions.cdata == '': print("No Hydrophobic Interactions Found", end="\n\n") |