OEGetCalculatedInteractionGeometriesΒΆ

OESystem::OEIterBase<const std::string>*
OEGetCalculatedInteractionGeometries(const OEInteractionHintTypeBase& itype)

Returns an iterator over the names of the geometries generated for the given interaction hint type.

Example:

hbondacc = oechem.OEHBondInteractionHint(oechem.OEHBondInteractionHintType_LigandAccepts)
print("Calculated geometries for '{}' interaction type:".format(hbondacc.GetName()))
for geom in oechem.OEGetCalculatedInteractionGeometries(hbondacc):
    print(geom)