Dear all, As far as I know Chem.rdDistGeom.EmbedMultipleConfs function uses set of experimental (or optimal) values for bond length and angle to constructs 3d structure. Are there any function to get those optimal values or deviation from the optimal values for particular conformer? Quick inspection of RDKit source code suggests that those values comes from UFF force field so in the worst case I can calculated this by hand. Is there any easier way to do this?
Best regards, Rafal ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
