OEAddColorAtoms¶

unsigned int OEAddColorAtoms(OEChem::OEMolBase &mol,
const OEColorForceField &cff,
bool setCachedSelfColor=false)
unsigned int OEAddColorAtoms(OEChem::OEMCMolBase &mol,
const OEColorForceField &cff,
bool setCachedSelfColor=false)


Add color atoms to the passed in molecule. Note that this is not normally required as both OEColorOverlap and OEBestOverlay make internal copies of molecules and add color atoms automatically, but if you continually re-use the same molecule, this can be an optimization. Additionally, setting setCachedSelfColor to true will pre-calculate and cache the self color on the molecule. This cached value will then be used by OEColorOverlap and OEBestOverlay. The value can be accessed via OEGetCachedSelfColor.