use Residue.number instead of Residue.idx in all functions that detect interractions about oddt HOT 3 CLOSED

Thanks for this detailed explanation - now I clearly see what is wrong. The pi_stacking returns ring_dict instead of atom_dict (which is intentional). During the switch from resnum to resid in RDKit we forgot to change the ring_dict structure to have both.

I will fix that issue (i.e. add rings['resnum']), but for now you can take advantage of resid to get resnum. resid is a 0-based index, thus you have to use it to subset mol.res_dict:

rings, _, strict_parallel, strict_perpendicular = pi_stacking(protein, ligand)
mol.res_dict[rings['resid']]['resnum']

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Thanks !
Are you planning to deploy this update in your anaconda channel soon?
Otherwise I will compile it ;)

Fabrice

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I have identified a small bug which was found along adding resnum. If all tests pass the PR will be merged hopefully today/tomorrow. Regarding next release, I had no such plans for pushing another one, although you can expect it to land around the middle of June.

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