Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

Hi Brian, Many thanks I will look into this. Best regards, Richard From: Brian Cole [mailto:col...@gmail.com] Sent: 19 February 2018 23:19 To: Richard Marchese Robinson Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit

Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

Hi Gregori, Many thanks I will look into this. Best regards, Richard From: Grégori Gerebtzoff [mailto:greg...@gerebtzoff.com] Sent: 19 February 2018 21:30 To: Richard Marchese Robinson Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor

Re: [Rdkit-discuss] Calculating the MOE vsa_acc descriptor using the rdkit (or other Open Source software)?

My two cents: Brian's suggestion to use _CalcLabuteASAContribs is what I would do here. For what it's worth, the original Python versions of the RDKit's implementations of the MOE VSA descriptors is here: https://github.com/rdkit/rdkit/blob/master/rdkit/Chem/MolSurf.py The current code has reimpl

Re: [Rdkit-discuss] Tversky Shape similarity

Hi Greg, Thank you very much for your response and for the example. I am now trying to understand how to two functions work. I have a few questions about ShapeProtrudeDist and ShapeTanimotoDist. 1. In ./Code/Geometry/GridUtils.cpp lines 28-31 in tanimotoDistance and lines 46-49 in protrudeD