Ah, well I suppose the follow up question is then does 'AddHs' add hydrogens in a deterministic fashion? If I have a canonicalized SMILES and do
mol = Chem.MolFromSmiles(SMILES) molH = Chem.AddHs(mol) and then store information about the bonds in molH, should those be relatively consistent if I run the same code later? My limited experiments seem to indicate they are, but I'm not sure if that persists across python sessions or different hardware. Thanks again! -- Peter On Wed, Oct 3, 2018 at 9:53 AM Dmitri Maziuk via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > On Wed, 3 Oct 2018 17:26:24 +0200 > Greg Landrum <greg.land...@gmail.com> wrote: > > > Yep good point. > > Though you can opt to keep the Hs if you want, that is not the default > > behavior. > > ;) I work for NMR people, we get very attached to our protons. > > Seriously though, I forget whether it was rdkit or openbabel, but back > when I was testing them I managed to read L-alanine MOL in and get > D-alanine InChI string out in one of them. > -- > Dmitri Maziuk <dmaz...@bmrb.wisc.edu> > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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