Re: [Rdkit-discuss] EmbedMolecule ignoring double-bond ring stereochemistry

2018-05-04 Thread Greg Landrum
Hi Jason, This isn't a duplicate of #435, it's a limitation of the embedding code. The embedding code does *try* to obey the double bond stereo that you provide, but it doesn't always succeed (particularly in rings) and, unlike with atomic stereochemistry, there's nothing there to filter out

[Rdkit-discuss] EmbedMolecule ignoring double-bond ring stereochemistry

2018-05-02 Thread Jason Biggs
I don't know if this is a duplicate of https://github.com/rdkit/rdkit/issues/435 I notice that ring double-bond stereo gets quietly ignored by the embedding code. Trying to make cis and trans cyclododecene (choosing a large ring to minimize any strain), and they both come out cis. Using the