OEMakePathFP

bool OEMakePathFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol)

Generates the OEFingerPrint object as a Path fingerprint using default parameters.

fp

The OEFingerPrint object that is being initialized.

mol

The OEMolBase object from which the fingerprint is generated.

The following code snippet shows how to print out the string representation of a OEFPType_Path fingerprint. This string encodes information about default parameters used to generate a OEFPType_Path fingerprint.

fptype = oegraphsim.OEGetFPType(oegraphsim.OEFPType_Path)
print(fptype.GetFPTypeString())

The output of the above code snippet is:

Path,ver=2.0.0,size=4096,bonds=0-5,atype=AtmNum|Arom|Chiral|FCharge|HvyDeg|Hyb|EqHalo,btype=Order|Chiral

See also

bool OEMakePathFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
                  unsigned int numbits,
                  unsigned int minbonds, unsigned int maxbonds,
                  unsigned int atype, unsigned int btype)

Generates the OEFingerPrint object as a Path fingerprint using the given parameters.

fp

The OEFingerPrint object that is being initialized.

mol

The OEMolBase object from which the fingerprint is generated.

numbits

The size of the fingerprint in bits. This number has to be larger than or equal to \(2^4\) and smaller than \(2^{16}\).

minbonds, maxbonds

The smallest and largest paths (in bonds) that are enumerated during the fingerprint generation. All enumerated paths are hashed into the OEFingerPrint object.

atype

Defines which atom properties are encoded during the fingerprint generation. This value has to be either a value or a set of bitwise OR’d values from the OEFPAtomType namespace.

btype

Defines which bond properties are encoded during the fingerprint generation. This value has to be either a value or a set of bitwise OR’d values from the OEFPBondType namespace.

Note

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

See also