Hi all,
I have been playing around with RDKIT for a while now - great work guys!
I have recently hit an issue when using InChIs:
When generating both inchi and smiles from a rdkit Mol, I get two different
structures, even if I use the smiles as an input for the inchi generation.
An example:
smiles = "[H]N1C(=O)C(=C2C(=O)c3c(Cl)sc(F)c3N2[H])c2sc(F)c(Cl)c21" (I
should add this smiles was generated by RDKIT, from a Mol file)
mol = MolFromSmiles(smiles)
inchi = MolToInchi(mol)
print inchi
InChI=1S/C12H2Cl2F2N2O2S2/c13-3-6-8(21-10(3)15)2(12(20)18-6)4-7(19)1-5(17-4)11(16)22-9(1)14/h17H,(H,18,20)
when comparing the smiles and the inchi, the C=O has changed to an OH and a
C-N-H has changed to a C=N. I realise that these are tautomers of each
other, but surely the tautomeric form should be preserved when
interchanging smiles to inchi? Since at the moment, going
Smiles->Inchi->Smiles does NOT result in the original smiles...
There is a layer in the INCHI standard which would allow description of
this, is there a way to turn that on?
Many Thanks,
Ed Pyzer-Knapp
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