Open jchodera opened 6 years ago
Currently, openmoltools.openeye.get_charges() requires the legacy optional flag be set to choose between new- and old-style openeye charge assignment schemes: https://github.com/choderalab/openmoltools/blob/master/openmoltools/openeye.py#L69-L76
openmoltools.openeye.get_charges()
legacy
Can we instead autodetect which version is installed, or even remove support for legacy OpenEye toolkits?
Currently,
openmoltools.openeye.get_charges()requires thelegacyoptional flag be set to choose between new- and old-style openeye charge assignment schemes: https://github.com/choderalab/openmoltools/blob/master/openmoltools/openeye.py#L69-L76Can we instead autodetect which version is installed, or even remove support for legacy OpenEye toolkits?