[Rdkit-discuss] Pharmacophore atom typing for torsion or atom pair FP

Hi rdkitters, I'd like to compare the similarity of torsion/atom pair FPs using standard atomic numbering with those using pharmacophore types, like the 'CATS' atom typing developed by Gisbert Schneider, and hoped someone has some advice here. *CATS* is a pharmacophore atom typing system with these

Re: [Rdkit-discuss] coordMap in EmbedMultipleConfs not working?

Hi José, When the option is there, I recommend using the form of the function that takes a parameter object instead of using the one with the giant pile of keywords. It makes things easier. The default behavior at the moment (if you call EmbedMolecule or EmbedMulipleConfs without any extra argume