float OESelfShape(const OEChem::OEMolBase &mol, unsigned int radiiApprox = OEOverlapRadii::Carbon, float cradius = 1.7f)
Return the self-volume term that can be used in molecular similarity measures. The volume is calculated as the first-order-gaussian overlap of all the atoms in the molecule to itself.
The molecule to calculate the self-volume for. This molecule is expected to have valid 3D coordinates.
The approximation to use when calculating the volume. The constant should be pulled from the
OEOverlapRadiinamespace. The default is to approximate all atom types as carbon with the same radius. If
OEOverlapRadii.Allis given, the radius of the atom as returned by
OEAtomBase.GetRadiuswill be used.
The radius to use when the carbon radii approximation is being used. The default of 1.7 is based upon the original [Grant-1995] paper to reproduce hard sphere volumes.