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.

const OEFPTypeBase* fptype = OEGetFPType(OEFPType::Path);
std::cout << fptype->GetFPTypeString() << std::endl;

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

OEFPTypeBase::GetFPTypeString method

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).