openforcefield/protein-ligand-benchmark

Investigate clashes

IAlibay opened this issue · 2 comments

The following clashes were identified by @dotsdl

cmet:
- lig_CHEMBL3402745_200_5
- lig_CHEMBL3402745_200_5

hif2a:
- lig_224

hif2a's lig_224 "clash" is a 0.79 A overlap between atoms O25 and C27. See below for weird geometry.

image

@dotsdl I'm unable to reproduce the clash you identified for cmet, visual inspection seems fine, could you double check here?