OEMakeCircularFP

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. 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.Circular fingerprint. This string encodes information about default parameters used to generate a OEFPType.Circular fingerprint.

OEFPTypeBase fptype = oegraphsim.OEGetFPType(OEFPType.Circular);
System.out.println(fptype.GetFPTypeString());

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

See also

OEFPTypeBase.GetFPTypeString method

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. 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 \(2^{16}\).
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).