[Rdkit-discuss] Beta of Q3 2016 release now up

Dear all, I have tagged a beta of the next RDKit release here: https://github.com/rdkit/rdkit/releases/tag/Release_2016_09_1b1 The relevant section of the release notes is below. Note that the list of people in the acknowledgement section was mostly created automatically from github. If you feel

Re: [Rdkit-discuss] rdkit-postgresql cartridge not included in repository install?

Larson, As long as the environment you launch your web application from is using conda, I think you should be able to use the version of postgresql that conda installs. Depending on how your environment is set up, you will have to be sure that you start the conda postgresql as part of launching

Re: [Rdkit-discuss] Substructure by atom indices

Juuso, I think you will find Chem.PathToSubmol(), which takes a molecule and sequence of *bond* indices, useful: In [6]: m = Chem.MolFromSmiles('COCc1c1') In [8]: sm = Chem.PathToSubmol(m,(0,1)) In [9]: sm.UpdatePropertyCache() In [10]: sm.Debug() Atoms: 0 6 C chg: 0 deg: 1 exp: 1 imp: 3

Re: [Rdkit-discuss] rdkit-postgresql cartridge not included in repository install?

Hi Larson, there are quite comprehensive instructions how to build and test the rdkit-postgresql cartridge in Code/PgSQL/rdkit/README. There are also some Windows-specific notes here: http://www.rdkit.org/docs/Install.html#building-from-the-command-line-recommended Cheers, p. On 03/11/2016