Open bas-rustenburg opened 7 years ago
I'm not certain what the current state of the problem with ligand position in calculations is, but I wanted to point out a potential risk in the current version of epik_inhibitors.py.
epik_inhibitors.py
This line: https://github.com/choderalab/mcce-charges/blob/efb67919ebde10c95f30171beea4754da828dc9c/epik_inhibitors/epik_inhibitors.py#L160 gets rid of input coordinates. We may need to switch to a low-level molecule writer in case we want to preserve these.
I'm not certain what the current state of the problem with ligand position in calculations is, but I wanted to point out a potential risk in the current version of
epik_inhibitors.py.This line: https://github.com/choderalab/mcce-charges/blob/efb67919ebde10c95f30171beea4754da828dc9c/epik_inhibitors/epik_inhibitors.py#L160 gets rid of input coordinates. We may need to switch to a low-level molecule writer in case we want to preserve these.