OESetPackingResiduePropertiesΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until Fall 2020 and may be improved based on user feedback. It is currently available in C++ and Python.

void OESetPackingResidueProperties(OEChem::OEMolBase &packingMol,
                                  const std::vector<std::string> &existingChainIDs)

This function takes an input OEMolBase (packingMol) and a std::vector of chain ID strings (existingChainIDs), and applies them to the crystal packing molecule.