Hi, ComputeMolVolume() generates a representation of the shape of a molecule on a cubic grid using vdW spheres and then computes the volume of the voxels on that grid that are fully occupied. It's an approximation to the volume enclosed by the vdW surface of the molecule.
Best, -greg On Mon, Mar 25, 2019 at 4:07 PM Stamatia Zavitsanou < stamatia.zavitsa...@oriel.ox.ac.uk> wrote: > Hello, > > > I have found the ComputeMolVolume function and I have managed to use it, > but I was wondering how it computes the Volume of the molecule. I suppose > VDW ? is there an article describing the procedure and that I could site? > > > Thanks a lot, > > > Stamatia Zavitsanou > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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