Here it is. http://zhanglab.ccmb.med.umich.edu/EDTSurf/
Josh From: Paolo Tosco [mailto:[email protected]] 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. http://zhanglab.ccmb.med.umich.edu/EDTSurf/ It works very well and it has a C++ API. Cheers, p. On 17 Aug 2016, at 15:17, Campbell J.E. <[email protected]<mailto:[email protected]>> wrote: 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 [email protected]<mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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