OECalculateSurfaceCurvature

bool OECalculateSurfaceCurvature(OESurface& surf,
                                 const OEChem::OEMolBase& mol,
                                 float probeRadius = 1.4f)

Will calculate the surface curvature at every vertex according to the definition given in the Specific Data section. The data can then be retrieved using the OESurface::GetCurvature or OESurface::GetCurvatureElement methods.

The molecule passed in as mol is used to construct a grid marking which regions of space are inaccessible to solvent molecules. This must be the same molecule that was used to construct the surface. The molecule must have valid 3D coordinates assigned.