[Rdkit-discuss] Comparing sets of comformers

[Othman Al B. <al...@ou...>]

Hello,

I have two sets of conforms (ca. 2000 each) of a molecule. I’d like to find the relative complement of set A in set B (i.e., unique conformers in set B that are not in set A).

I’m thinking of calculating the distance matrix of each conformer, then looping through all conformers to find the relative complement. However, this doesn’t seem like an elegant solution.

If you have any ideas, I’d be very grateful.

Regards,

Othman