Dear RDKit-community, RDKit is a great tool, I'm still trying to learn and make use of more of its features.
Question: Can RDKit maybe calculate the ovality of a molecule? (see e.g. https://en.wikipedia.org/wiki/Ovality) The input would be: - atom types (elements) - atom positions x,y,z - van-der-Waals-Radii of the atoms If not, does anyone maybe know if there is Python module which can do this? Thank you for hints, Theo. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
