Re: [Rdkit-discuss] Polar surface areas

2016-08-18 Thread Greg Landrum
6 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. > > > >

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 interest

Re: [Rdkit-discuss] Polar surface areas

2016-08-18 Thread Greg Landrum
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 version of PSA. Unfortunately the RDKit does not currently have any method for calculation surface areas in 3D. This, of course, means that ther

Re: [Rdkit-discuss] Polar surface areas

2016-08-17 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 2016-0

[Rdkit-discuss] Polar surface areas

2016-08-17 Thread Campbell J.E.
Hi RDKitters, I'd like to be able to calculate polar surface areas on some molecules using RDKit as a torsion changes. I've dug into the code and found the MolSurf.py and some of the functions but as I understand it these are mostly for a 2Dish representation of the molecule. So what's the best