Commit 8f198bd4 authored by Jana Schor's avatar Jana Schor
Browse files

canonical smiles transformation enabled, exit statement removded

parent 3e8ef5ae
...@@ -257,6 +257,7 @@ def XfromInput(csvfilename, rtype, fptype, printfp=False, retNames=False, size=2 ...@@ -257,6 +257,7 @@ def XfromInput(csvfilename, rtype, fptype, printfp=False, retNames=False, size=2
i = i + 1 i = i + 1
else: else:
# smiles, need to be converted to fp first # smiles, need to be converted to fp first
fp = None
fptmp = smi2fp(smile=row[feature], fptype=fptype, size=size) fptmp = smi2fp(smile=row[feature], fptype=fptype, size=size)
if fptmp: if fptmp:
fp=fptmp.ToBitString() fp=fptmp.ToBitString()
......
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