[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

Re: [Rdkit-discuss] another request for feedback on a new python API documentation format

2018-05-02 Thread David Cosgrove
Hi Greg, After a quick poke about, I think the new documentation looks great in general. If a change is forced on you, then I suggest you just do it in a way that makes your life as easy as possible. If people don't like it, they can always put the effort in to do something different and then I

[Rdkit-discuss] RDKit PostgreSQL

2018-05-02 Thread Christos Kannas
Hi RDKiters, Is it possible to install RDKit PostgreSQL cartridge via Anaconda on MacOS? Or would be better to try with a Linux VM? Best, Christos Christos Kannas Chem[o]informatics Researcher & Software Developer Mob (UK): +44 (0) 7447700937 Mob (Cyprus): +357 99530608 [image: View

[Rdkit-discuss] another request for feedback on a new python API documentation format

2018-05-02 Thread Greg Landrum
Dear all, Just over a year ago I asked for feedback on a new documentation format for the RDKit python API: https://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg06688.html Some useful feedback came in on that thread (thanks to those who replied there and in private email), but I