Generating fingerprint file for fast fingerprint search

A program that generates a binary fingerprint file for fast fingerprint search.

Schematic representation of fast fingerprint generation process

See also

• Example code in the Searching fast fingerprint database section

• Rapid Similarity Searching of Large Molecule File OpenEye Python Cookbook example

Command Line Interface

A description of the command line interface can be obtained by executing the program with the –help argument.

prompt> python makefastfp.py --help

will generate the following output:

Simple parameter list

 fingerprint options
   -atomtype : Fingerprint atom type
   -bondtype : Fingerprint bond type
   -fptype : Fingerprint type
   -maxdistance : Maximum number of bonds/radius in path/circular/tree
   -mindistance : Minimum number of bonds/radius in path/circular/tree
   -numbits : Size of bitvector

 input/output options
   -fpdbfname : Output fingerprint database filename
   -in : Input molecule filename

Code

Download code

makefastfp.py

See also

• OEConfigureFingerPrint and OESetupFingerPrint functions

• OEGetMolDatabaseIdxFileName and OECreateMolDatabaseIdx functions in OEChem TK manual

• OEMolDatabase class in OEChem TK manual

• OECreateFastFPDatabaseOptions class

• OECreateFastFPDatabaseFile function