OEGraphSim Functions

OECosine

float OECosine(const OEGraphSim::OEFingerPrint &fpA,
               const OEGraphSim::OEFingerPrint &fpB)

Calculates the Cosine similarity value of two OEFingerPrint objects.

See also

• Cosine section

OEDice

float OEDice(const OEGraphSim::OEFingerPrint &fpA,
             const OEGraphSim::OEFingerPrint &fpB)

Calculates the Dice similarity value of two OEFingerPrint objects.

See also

• Dice section

OEEuclid

float OEEuclid(const OEGraphSim::OEFingerPrint &fpA,
               const OEGraphSim::OEFingerPrint &fpB)

Calculates the Euclidean similarity value of two OEFingerPrint objects.

See also

• Euclidean section

OEGetFPAtomType

std::string OEGetFPAtomType(unsigned int value)

Returns the string representation of a value that is from the OEFPAtomType namespace. For example, the string representation of OEFPAtomType_AtomicNumber | OEFPAtomType_Aromaticity value is the "AtomicNumber|Aromaticity" string.

unsigned int OEGetFPAtomType(const std::string &expression)

This function is the inverse of the previous OEGetFPAtomType function i.e. it converts the string representation into a value from the OEFPAtomType namespace.

OEGetFPBondType

std::string OEGetFPBondType(unsigned int value)

Returns the string representation of a value that is from the OEFPBondType namespace. For example, the string representation of OEFPBondType_BondOrder | OEFPBondType_Chiral value is the: "BondOrder|Chiral" string.

unsigned int OEGetFPBondType(const std::string &expression)

This function is the inverse of the previous OEGetFPBondType function i.e. it converts the string representation into a value from the OEFPBondType namespace.

OEGraphSimGetArch

const char *OEGraphSimGetArch()

OEGraphSimGetLicensee

bool OEGraphSimGetLicensee(std::string &licensee)

OEGraphSimGetPlatform

const char *OEGraphSimGetPlatform()

Returns the internal build string used by OpenEye Scientific Software to identify a platform. The format of these strings may change over time, and future distributions may contain different values even when using the same operating system, compiler and processor. For example, on a x86_64 Red Hat Enterprise Linux box this would return redhat-RHEL5-g++4.1-x64.

OEGraphSimGetRelease

const char *OEGraphSimGetRelease()

Returns the release name of the OEGraphSim library being used. This returns a value similar to 1.0 for production versions of the library, and 1.0 debug for the checking version of the library.

OEGraphSimGetSite

bool OEGraphSimGetSite(std::string &site)

OEGraphSimGetVersion

unsigned int OEGraphSimGetVersion()

OEGraphSimIsLicensed

bool OEGraphSimIsLicensed(const char *feature=0, unsigned int *expdate=0)

OEIsFPType

bool OEIsFPType(const OEFingerPrint &fp, unsigned int fptype)

Returns true if the given OEFingerPrint object’s fingerprint type is identical to fptype. fptype has to be a value from the OEFPType namespace.

OEIsSameFPType

bool OEIsSameFPType(const OEFingerPrint &fpA, const OEFingerPrint &fpB)

Returns whether or not the types (OEFPTypeBase) of the two OEFingerPrint objects are the same.

Note

Two user-defined path fingerprints have the same type only if they have been generated with the same parameters (i.e. number of bits, minimum and maximum path size and atom and bond typing options)

Warning

Similarity measure functions (such as OETanimoto) only work on fingerprints with identical type (OEFPTypeBase).

OEMakeFP

bool OEMakeFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
              unsigned int fptype)

Initializes the OEFingerPrint object from the the given molecule (OEMolBase). The type of the OEFingerPrint object is specified by the fptype argument of which value has to be from the OEFPType namespace. If OEFPType_Path type is given, then a path fingerprint will be generated using the default parameters.

bool OEMakeFP(OEFingerPrint &fp, const OEChem::OEMolBase &mol,
              const OEFPTypeBase *fptype)

Initializes the OEFingerPrint object from the given mol molecule (OEMolBase) with fptype (OEFPTypeBase) fingerprint type.

OEMakeLingoFP

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

Initializes the OEFingerPrint object as a LINGO fingerprint.

See also

• LINGO section

OEMakeMACCS166FP

bool OEMakeMACCS166FP(OEFingerPrint &fp, const OEChem::OEMolBase &mol)

Initializes the OEFingerPrint object as a MACCS fingerprint.

See also

• MACCS section

OEMakePathFP

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

Initializes the OEFingerPrint object as a Path-based fingerprint using default parameters.

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

Initializes the OEFingerPrint object as a Path-based fingerprint using the given parameters.

The numbits argument specifies the size of the fingerprint in bits. This number has to be larger than 15 and smaller than 65537.

The minbonds and maxbonds arguments specify the smallest and largest paths (in bonds) that are enumerated during the fingerprint generation and encoded into the OEFingerPrint object.

The atype and the btype arguments define which atom and bond properties are encoded during the fingerprint generation. These values have to be from the OEFPAtomType and OEFPBondType namespace respectively.

See also

• Path-based Fingerprint chapter

OEManhattan

float OEManhattan(const OEGraphSim::OEFingerPrint &fpA,
                  const OEGraphSim::OEFingerPrint &fpB)

Calculates the Manhattan similarity value of two OEFingerPrint objects.

See also

• Manhattan section

OETanimoto

float OETanimoto(const OEGraphSim::OEFingerPrint &fpA,
                 const OEGraphSim::OEFingerPrint &fpB)

Calculates the Tanimoto similarity value of two OEFingerPrint objects.

See also

• Tanimoto section

OETversky

float OETversky(const OEGraphSim::OEFingerPrint &fpA,
                const OEGraphSim::OEFingerPrint &fpB, float a, float b)

Calculates the Tversky similarity value of two OEFingerPrint objects.

See also

• Tversky section