OEMakeComplexCavities

bool OEMakeComplexCavities(const OEChem::OEMolBase& mol1,
                           const OEChem::OEMolBase& mol2,
                           OESurface& surf, float resolution = 0.5f,
                           float probeRadius = 1.4f)

Constructs a surface representing the volume between a ligand (mol1) and a macromolecule (mol2) that can accommodate a spherical probe with radius of probeRadius. Both molecules must have valid 3D coordinates assigned. The resolution of the grid used to construct the surface is specified by resolution. The surface is restricted to a 6 Angstrom envelope around mol1.