OEZapBind

bool OEZapBind(const OEChem::OEMolBase& protein,
               const OEChem::OEMolBase& ligand, OEBindResults& results)
bool OEZapBind(const OEChem::OEMolBase& protein,
               const OEChem::OEMolBase& ligand,
               OESimpleBindResults& results)

Convenience functions for obtaining OEBindResults or OESimpleBindResults of a ligand and protein. Both protein and ligand must have 3D coordinates, partial charges, and VDW radii assigned.