OECalcVolume

float OECalcVolume(const OEChem::OEMolBase& mol,
                   bool useHydrogens = true)

Calculate the Gaussian shape volume of a molecule.

The volume is computed as the first-order Gaussian overlap integral over all atoms in the molecule. The molecule must have valid 3D coordinates assigned.

mol

The molecule to calculate the volume for.

useHydrogens

If true (the default), hydrogen atoms are included in the volume calculation. If false, only heavy atoms contribute.

Returns the Gaussian shape volume in cubic angstroms.