OEDetermineMolecularComplexityΒΆ

float OEDetermineMolecularComplexity(const OEChem::OEMolBase &mol)

float OEDetermineConnectiveComplexity(const OEChem::OEMolBase &mol)
float OEDetermineElementalComplexity(const OEChem::OEMolBase &mol)
float OEDetermineSymmetryComplexity(const OEChem::OEMolBase &mol)

Note

The molecule arguments are const, so the OEPerceiveChiral perception activity must be performed prior to calling these functions.

From [Bertz-1981]. Includes connectivity and elemental complexity. Though aromaticity is not addressed in the brief literature note, aromatic bonds are not counted as double bonds for the entropy calculation in this implementation. The three additional api points return the three individual terms that make up the Molecular Complexity as defined by Bertz.