Dear Toby,
exactly what I was looking for, thanks a lot!
RDKit and its community rock!
Gesendet: Mittwoch, 28. Mai 2014 um 15:45 Uhr
Von: "Toby Wright"
An: chemis...@gmx.de
Cc: "RDKit Discuss"
Betreff: Re: [Rdkit-discuss] (no subject)
Looking around I see references to a m
Looking around I see references to a method called
Chem.AssignAtomChiralcodes that I couldn't get working so the following
method might not be ideal, but it seems to work:
mol = Chem.MolFromSmiles('FC(Cl)Br')
chiralCentres = Chem.FindMolChiralCenters(mol, includeUnassigned=True)
if chiralCentres:
Hi RDKitters,
I am preparing a set of compounds for a virtual screening.
While the majority are achiral compounds, there are also some racemic structures in the dataset.
For the virtual screen, I would like to enumerate the enantiomers from these racemates, e.g. from
"CC1N1" -> ["C[C@H]
3 matches
Mail list logo
