Hello,
I am using the openbabel python module to compute the InChi string of an
obmol object. However, I have to construct the obmol manually like so:
# Coordinates is this format:
((O,(0.0,0.0,0.0)),(H,(1.0,0.0,0.0)),(H,(-1.0,0.0,0.0))
mol = openbabel.OBMol()
for entry in coordinates:
newAtom = mol.NewAtom()
newAtom.SetAtomicNum(symbolToNumber(entry[0]))
newAtom.SetVector(*(map(float,entry[1])))
Therefore, I need to have an OBConverter object with no input format and
output format, ideally like this:
converter.SetInAndOutFormats(None,"inchi")
However, calling this and then doing:
inchi = converter.WriteString(mol)
just returns a blank string, even when mol is populated correctly. Is my
problem with the setup of OBConverter or is it something else? I appreciate
any insight.
Thank you,
Sam Manzer
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