Re: [Rdkit-discuss] Polar surface areas

2016-08-18 Thread Greg Landrum
m] > *Sent:* 18 August 2016 10:03 > *To:* Campbell J.E. > *Cc:* rdkit-discuss@lists.sourceforge.net > *Subject:* Re: [Rdkit-discuss] Polar surface areas > > > > Hi Josh, > > > > Adrian already answered about the 2D version of the TPSA that's available >

Re: [Rdkit-discuss] Polar surface areas

2016-08-18 Thread Campbell J.E.
...@gmail.com] Sent: 18 August 2016 10:03 To: Campbell J.E. Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Polar surface areas Hi Josh, Adrian already answered about the 2D version of the TPSA that's available in the RDKit. I suspect, however, that you're more interested in a 3D

Re: [Rdkit-discuss] Polar surface areas

2016-08-18 Thread Adrian Jasiński
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