OEROCS¶
class OEROCS
The OEROCS defines an interface for finding ROCS hits from a search database, by overlaying a reference object (a molecule, grid or a shape query) .
- The OEROCS class defines the following public methods:
Constructors¶
OEROCS()
OEROCS(const OEROCSOptions&)
OEROCS(const OEROCS&)
Default and copy constructors.
operator=¶
OEROCS &operator=(const OEROCS &)
AddMolecule¶
unsigned int AddMolecule(const OEChem::OEMCMolBase& argMol)
Adds a copy of the specified molecule to the search database. Returns the index of the molecule in the search database.
GetROCSOptions¶
const OEROCSOptions& GetROCSOptions() const
Returns a reference to the OEROCSOptions instance as currently set. This defines options to perform OEROCS calculations.
SetDatabase¶
bool SetDatabase(const OEChem::OEMolDatabase&)
bool SetDatabase(OEChem::oemolistream&)
Sets the search database with molecules from specified database or file stream. These methods cleans up any previous existing content of the search database.
Overlay¶
OESystem::OEIterBase<OEROCSResult>* Overlay(const OEChem::OEMolBase&);
OESystem::OEIterBase<OEROCSResult>* Overlay(const OEChem::OEMCMolBase&);
OESystem::OEIterBase<OEROCSResult>* Overlay(const OESystem::OEScalarGrid&);
OESystem::OEIterBase<OEROCSResult>* Overlay(const OEShapeQuery&);
Method optimizes the overlay between the reference object and the molecule conformers in the search database.