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 2016-08-17 16:17 GMT+02:00 Campbell J.E. <jec1...@soton.ac.uk>: > 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 way > to go about this? I can supply 3D coordinates for the conformations and > partial charges. Is there also a way to increase the accuracy of the > surface area calculated? > > > > Cheers, > > > > Josh Campbell > > > > > > ------------------------------------------------------------ > ------------------ > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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