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:

• AddMolecule

• ClearMolecules

• GetROCSOptions

• SetDatabase

• Overlay

Constructors

OEROCS(argOptions: OEROCSOptions = OEROCSOptions()) -> OEROCS

Default and copy constructors.

AddMolecule

AddMolecule(argMol: OEMol) -> int

Adds a copy of the specified molecule to the search database. Returns the index of the molecule in the search database.

ClearMolecules

ClearMolecules() -> None

Remove all molecules and clear the search database.

GetROCSOptions

GetROCSOptions() -> OEROCSOptions

Returns a reference to the OEROCSOptions instance as currently set. This defines options to perform OEROCS calculations.

SetDatabase

SetDatabase(argDatabase: OEMolDatabase) -> bool
SetDatabase(argStream: oemolistream) -> bool

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

Overlay(argRefMol: Union[OEGraphMol,OEQMol]) -> Iterable[OEROCSResult]
Overlay(argRefMol: OEMol) -> Iterable[OEROCSResult]
Overlay(arg1: OEScalarGrid) -> Iterable[OEROCSResult]
Overlay(argQuery: OEShapeQuery) -> Iterable[OEROCSResult]

Method optimizes the overlay between the reference object and the molecule conformers in the search database.