OEMakeComplexCavitiesΒΆ

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. 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.