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 <peterc.stj...@gmail.com> 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 <
> 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
>>
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to