OECreateFastFPDatabaseFile¶

bool OECreateFastFPDatabaseFile(const std::string &fpdbfname,
                                const std::string &molfname,
                                const OEFPTypeBase *fptype)
bool OECreateFastFPDatabaseFile(const std::string &fpdbfname,
                                const std::string &molfname,
                                const OECreateFastFPDatabaseOptions &opts)

Generates a binary fingerprint file for the given molecule file.

fpdbfname: The name of the fingerprint file. The file name has to have a .fpbin extension.
molfname: The name of the molecule file.
fptype: The type of the fingerprint that will be generated to each molecule.
opts: The OECreateFastFPDatabaseOptions object that encapsulates properties that determine how fingerprints are generated.

Note

GraphSim TK currently only supports the popcount search method for fingerprints with the size of multiple of 256. This means that the OEFPType.MACCS166 fingerprint type is currently not supported. When using other custom fingerprint types (see User-defined Fingerprint section) the size of the fingerprint must be a multiple of 256 in order to be able to search it with the popcount method.

Schematic representation of fast fingerprint generation process¶