OEMakePathFP

OEMakePathFP(fp: OEFingerPrint, mol: Union[OEGraphMol,OEMol,OEQMol]) -> bool

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. Aromaticity must be perceived before calling this function (e.g. via OEAssignAromaticFlags).

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())

Full listing.

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

OEMakePathFP(fp: OEFingerPrint, mol: Union[OEGraphMol,OEMol,OEQMol],
             numbits: int, minbonds: int, maxbonds: int, atype: int,
             btype: int) -> bool

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. Aromaticity must be perceived before calling this function (e.g. via OEAssignAromaticFlags).
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).