Closed bas-rustenburg closed 5 years ago
This PR updates the parameterization procedure of ligands.
It uses the ELF10 charge method of openeye now (fallback to old mechanism present in case useful). It also eliminates the openmoltools dependency.
Note that the charging bug we were seeing might be related to antechamber. Will have to debug that in a separate PR.
This PR updates the parameterization procedure of ligands.
It uses the ELF10 charge method of openeye now (fallback to old mechanism present in case useful). It also eliminates the openmoltools dependency.
Note that the charging bug we were seeing might be related to antechamber. Will have to debug that in a separate PR.