OEROCSOverlayΒΆ

bool OEROCSOverlay(OEROCSResult& argResult,
        const OEChem::OEMCMolBase& argQuery,
        const OEChem::OEMCMolBase& argFitMol,
        const OEROCSOptions& argOptions = OEROCSOptions())

bool OESHAPE_API OEROCSOverlay(OEROCSResult& argResult,
        const OEChem::OEMolBase& argQuery,
        const OEChem::OEMCMolBase& argFitMol,
        const OEROCSOptions& argOptions = OEROCSOptions())

bool OESHAPE_API OEROCSOverlay(OEROCSResult& argResult,
        const OEChem::OEMolBase& argQuery,
        const OEChem::OEMolBase& argFitMol,
        const OEROCSOptions& argOptions = OEROCSOptions())

Calculate the overlay between the query and the fit molecule. Returns True if calculation completed successfully. The first argument returns the results of the single best hit.

Note

This function sets up the reference system in OEROCS every time it is called, even if it is called with the same reference object. This can have unexpected performance issues if the function is used in a loop.