[Rdkit-discuss] EmbedMultipleConfs & enforceChirality

Hi RDKitters, I've been playing around with the EmbedMultipleConfs function (in the 2016.03.3 version of RDKit), to generate conformers for some molecules, and have come across something that may be a bug/typo. When I've been using the enforceChirality tag - it appeared to do the reverse of what

Re: [Rdkit-discuss] Stereochemistry Perception

gt; Peter > On Fri, 27 May 2016 at 21:38, Rob Smith <robtsm...@gmail.com> wrote: > >> Hi all, >> >> I know there's been a lot of discussion about stereochemistry in RDKit, >> and I don't really want to open the can of worms particularly, but I would >> app

[Rdkit-discuss] Stereochemistry Perception

Hi all, I know there's been a lot of discussion about stereochemistry in RDKit, and I don't really want to open the can of worms particularly, but I would appreciate gaining a little more understanding to help explain an observation I've had (and it could be I've missed something really obvious).

[Rdkit-discuss] Stereochemistry - Differences between RDKit Indigo

Dear RDKit community, I'm trying to use RDKit to read in Corina generated stereoisomers (from a Mol file), assign chiral tags and stereochemistry to the structure and output the canonical smiles string for each isomer of a given molecule (in Python), when I do this, half the canonical smiles