It looks like it should be deterministic, in that it always loops through the existing non-hydrogen atoms in their internal order, adding H's to each in turn.
https://github.com/rdkit/rdkit/blob/ffc123a6659705adae33a6f5bf3913d65aa7b54d/Code/GraphMol/AddHs.cpp Steve On Wed, 3 Oct 2018 at 21:23, Peter St. John <[email protected]> wrote: > 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 < > [email protected]> wrote: > >> On Wed, 3 Oct 2018 17:26:24 +0200 >> Greg Landrum <[email protected]> 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 <[email protected]> >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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