OEMakeFP

bool OEMakeFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
              const unsigned fptype, const bool vs=false)

Generates a fingerprint from the given molecule.

fp

The OEFingerPrint object that is being initialized.

mol

The OEMolBase object from which the fingerprint is generated.

fptype

The type of the fingerprint. This value has to be from the OEFPType namespace.

vs

If true and the fingerprint type is either Path, Tree or Circular, then the atom and bond typings designed for virtual screening will be used. Any other cases this parameter will be ignored.

Note

The boolean argument signature for this function to request virtual screening fingerprints will be deprecated in favor of the explicit API function OEMakeVSFP in future toolkit releases.

See also

bool OEMakeFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
              const OEFPTypeBase *fptype)

Generates a fingerprint from the given molecule.

fp: The OEFingerPrint object that is being initialized.
mol: The OEMolBase object from which the fingerprint is generated.
fptype: The type of the fingerprint specified by an OEFPTypeBase pointer.

Note

For an empty molecule, both OEMakeFP function will return false and the type of the fingerprint will be set to 0 (OEFingerPrint.GetFPTypeBase).