OEMakeTreeFP¶

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

Generates the OEFingerPrint object as a Tree 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_Tree fingerprint. This string encodes information about default parameters used to generate a OEFPType_Tree fingerprint.

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

The output of the above code snippet is:

Tree,ver=2.0.0,size=4096,bonds=0-4,atype=AtmNum|Arom|Chiral|FCharge|HvyDeg|Hyb,btype=Order

See also

OEFPTypeBase.GetFPTypeString method

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

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 tree fragments (in bonds) that are enumerated during the fingerprint generation. All enumerated tree 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 OEMakeTreeFP function will return false and the type of the fingerprint will be set to 0 (OEFingerPrint.GetFPTypeBase).