OEMakeCircularFPΒΆ

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

Generates the OEFingerPrint object as a Circular 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::Circular fingerprint. This string encodes information about default parameters used to generate a OEFPType::Circular fingerprint.

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

The output of the above code snippet is:

Circular,ver=2.0.0,size=4096,radius=0-5,atype=AtmNum|Arom|Chiral|FCharge|HCount|EqHalo,btype=Order
bool OEMakeCircularFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
                      unsigned int numbits,
                      unsigned int minradius, unsigned int maxradius,
                      unsigned int atype, unsigned int btype)

Generates the OEFingerPrint object as a Circular 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 \(2^{16}\).
minradius, maxradius
The smallest and largest circular fragments (in radius) that are enumerated during the fingerprint generation. All enumerated circular fragments 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 OEMakeCircularFP function will return false and the type of the fingerprint will be set to 0 (OEFingerPrint::GetFPTypeBase).

See also