OESelfShape¶

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.

mol

The molecule to calculate the self-volume for. This molecule is expected to have valid 3D coordinates.

radiiApprox

The approximation to use when calculating the volume. The constant should be pulled from the OEOverlapRadii namespace. The default is to approximate all atom types as carbon with the same radius. If OEOverlapRadii::All is given, the radius of the atom as returned by OEAtomBase::GetRadius will be used.

cradius

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.