From e3fc3363a20701a4c5bdd77b13665a1d539405ea Mon Sep 17 00:00:00 2001
From: Navan Chauhan <navanchauhan@gmail.com>
Date: Fri, 7 Aug 2020 21:34:06 +0530
Subject: Update makeReport.py
---
scripts/makeReport.py | 61 +++++++++++++++++++++++++++++++++++++++++++++++++--
1 file 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")
--
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