On Mon, 17 Dec 2018 14:23:32 +0100 JEAN-MARC NUZILLARD <[email protected]> wrote: ... > returns DIFFERENT. > > Removing the EmbedMolecule step returns EQUAL. > > How could I change that?
You could try generating multiple conformers instead and checking if one of them returns EQUAL. -- Dmitri Maziuk <[email protected]> _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
