Re: [Rdkit-discuss] FW: Polar surface areas

And the thing I forgot in this discussion is that there is an MIT-licensed C implementation of a SASA calculator here: https://github.com/mittinatten/freesasa that would probably be reasonably easy to add an RDKit connector to. On Thu, Aug 18, 2016 at 12:54 PM, Campbell J.E.

[Rdkit-discuss] FW: Polar surface areas

Here it is. http://zhanglab.ccmb.med.umich.edu/EDTSurf/ Josh From: Paolo Tosco [mailto:paolo.to...@unito.it] Sent: 18 August 2016 10:16 To: Campbell J.E. Subject: Re: [Rdkit-discuss] Polar surface areas Dear Josh, I have used EDTSurf in the past to compute surface areas.

Re: [Rdkit-discuss] Polar surface areas

Apparently Paolo forgot to include the list on that email, would you please let us know which program he mentioned? Thanks, -greg On Thu, Aug 18, 2016 at 12:45 PM, Campbell J.E. wrote: > Thanks for the replies guys. You’re right Greg I was looking for a 3D > version, I am

Re: [Rdkit-discuss] Polar surface areas

Thanks for the replies guys. You’re right Greg I was looking for a 3D version, I am always surprised by the amount of functionality present in RDKit so I thought I better ask first. I will investigate the program Paolo linked. Thanks again, Josh From: Greg Landrum

Re: [Rdkit-discuss] Polar surface areas

Hi Josh You have TPSA (Topological Polar Surface Area) in Rdkit Descriptors http://www.rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html Check the list of all descriptors http://www.rdkit.org/docs/GettingStartedInPython.html#list-of-available-descriptors regards Adrian Jasiński