OETotalMolecularComplexityΒΆ

float OETotalMolecularComplexity(const OEChem::OEMolBase &mol)

Note

The molecule argument is const, so the OEPerceiveChiral perception activity must be performed prior to calling this function.

This is the final function to use for assessing molecular complexity. OETotalMolecularComplexity = OENormalMolecularComplexity + OENormalStereoComplexity. In turn, OENormalMolecularComplexity = OEDetermineConnectiveComplexity + OEDetermineElementalComplexity. Ring complexity is not included because it did not contribute significantly to reproduction of chemists’ notion of synthetic accessibility. Ring complexity is available in OEDetermineRingComplexity.