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
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