OEAddColorAtomΒΆ

OEChem::OEAtomBase *OEAddColorAtom(OEChem::OEMolBase &mol, float *coords,
                                   unsigned type, const std::string &typeName,
                                   const std::string &parentName=std::string())
OEChem::OEAtomBase *OEAddColorAtom(OEChem::OEMolBase &mol,
                                   const OEChem::OEAtomBase **parents,
                                   unsigned num, unsigned type,
                                   const std::string &typeName)
OEChem::OEAtomBase *OEAddColorAtom(OEChem::OEMCMolBase &mol,
                                   const OEChem::OEAtomBase **parents,
                                   unsigned num, unsigned type,
                                   const std::string &typeName)

These functions allow adding color atoms manually, as opposed to being assigned via SMARTS matches from a color force field. Note that the color atom will either be placed at the coordinates supplied in the first version, or at the center of mass of the parents atoms. num is the number of atoms in the parent array.