Re: [Rdkit-discuss] ERG fingerprints

Hi Shantheya, On Tue, Feb 17, 2015 at 2:24 PM, Shantheya Balasupramaniam s.balasupraman...@tu-bs.de wrote: is there a possibility to generate extended reduced graphs (ERG) with RDKit? Not at the moment. I did a basic implementation a couple years ago, but it has not yet been released as

[Rdkit-discuss] RDKit, Inchi, Stereochemistry !

Hi there, I have a question for the 3D enabled of you (I wish the world looked like GTA2 !) I am seeing a case of an RDKit mol - Inchi - RDKit mol, that I think is changing the stereochemistry of the molecule. I have 12 example-pairs where this happens (but all very structurally similar). I

[Rdkit-discuss] ERG fingerprints

Hey All, is there a possibility to generate extended reduced graphs (ERG) with RDKit? Regards, Shantheya -- Shantheya Balasupramaniam Technische Universitaet Braunschweig Institut fuer Medizinische und Pharmazeutische Chemie Arbeitskreis Prof. Dr. Knut Baumann Beethovenstrasse 55 D-38106

[Rdkit-discuss] ERG fingerprints

Hey All, is there a possibility to generate extended reduced graphs (ERG) with RDKit? Regards, Shantheya -- Shantheya Balasupramaniam Technische Universitaet Braunschweig Institut fuer Medizinische und Pharmazeutische Chemie Arbeitskreis Prof. Dr. Knut Baumann Beethovenstrasse 55 D-38106

Re: [Rdkit-discuss] RDKit compile is successful, but python does see RDKit?

Hi Stephen, As Christos pointed out, it is almost always the environment variables which get you. What is the error message you are getting? Some installation instructions specific for Ubuntu may be found at (work and tested till version 14.04):