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,
On 10/03/2018 03:23 PM, Peter St. John wrote:
> Ah, well I suppose the follow up question is then does 'AddHs' add
> hydrogens in a deterministic fashion?
It should, what's not guaranteed is that it will be the right order.
Obviously, if (using my previous example) L- and D-alanine is the "same
Yep good point.
Though you can opt to keep the Hs if you want, that is not the default
behavior.
On Wed, 3 Oct 2018 at 17:07, Dmitri Maziuk via Rdkit-discuss <
rdkit-discuss@lists.sourceforge.net> wrote:
> On Wed, 3 Oct 2018 06:21:06 +0200
> Greg Landrum wrote:
>
> > The atom ordering in the
On Wed, 3 Oct 2018 06:21:06 +0200
Greg Landrum wrote:
> The atom ordering in the RDKit molecule created from a SMILES or Mol block
> will always be the same and will corresponds to the ordering of the atoms
> in the input
... provided your molecule has no protons and/or you don't removeH/addH
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