Re: [Rdkit-discuss] problems with installation on conda with python 3.5 32-bit

Michal, This morning I did a win32 build of the RDKit with python 3.5 and pushed it to anaconda. You should (hopefully) be able to do "conda install -c rdkit rdkit" now and have things work. I will try python 2.7 tomorrow. It turns out that this isn't much extra effort, so assuming this build

Re: [Rdkit-discuss] Problems with installation on Windows

Hi Ilenia The distributions available on github at the moment are source only. I stopped doing the windows binaries on github because we now provide conda builds for windows (and keep those up to date). If there is significant interest from the community, I can think about going back to doing

[Rdkit-discuss] Problems with installation on Windows

Hello! I'd like to upgrade to the latest version of RDKit but I'm having troubles installing it. I've downloaded the zip folder from here, extracted it, renamed to "RDKit" and copied into C:\ My environment variables are: * RDBASE: C:\RDKit *

Re: [Rdkit-discuss] aligning maximum common substructure of 2 molecule

Sorry if I’m a bit late to the discussion, this is the sort of thing I use Openbabel for http://openbabel.org/wiki/Obfit Align all the molecules in "testmv.sdf" on a single molecule of "testref.sdf" by superimposing them on its N-methylpiperidyl portion (and

Re: [Rdkit-discuss] aligning maximum common substructure of 2 molecules

Hi Greg, Many thanks for the awesome post! I am still having trouble though to select the right reference ligand for each query molecule. In particular I have 9 crystal ligands, so these are the possible scenarios given one query compound: 1) Measure the overall fingerprint similarity between