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Toolkits--cpp
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  • OEChem Toolkit 3.1.0.0 »
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  • Generate database for fast substructure search

Generate database for fast substructure search¶

A program that generates a binary file for fast substructure search. For more explanation, see OECreateSubSearchDatabaseFile function.

../../_images/FastSSGeneration.png

Schematic representation of substructure search database file generation process

Code Example

  • Perform SMARTS search on substructure database file example

Command Line Interface¶

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

prompt> makefastss --help

will generate the following output:

Simple parameter list
 input/output options
   -in : Input molecule filename
   -out : Output substructure database filename

 other options
   -keep-title : Whether to keep the title of the molecule as unique
                 identifier
   -nrthreads : Number of processors used (zero means all available)
   -screentype : Screen type generated
   -sort : Whether to sort the molecules based on their screen bit counts.

Example¶

prompt> makefastss -in dataset.ism -out ss-search-dataset-SMARTS.oeb -stype SMARTS

Code¶

Download code

makefastss.cpp

See also

  • OECreateSubSearchDatabaseOptions class
  • OESubSearchScreenTypeBase class
  • OEConsoleProgressTracer class
  • OEGetSubSearchScreenType function
  • OECreateSubSearchDatabaseFile function
  • OECreateSubSearchDatabaseOptions function
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© Copyright 2020, OpenEye Scientific Software, Inc. Last updated on Dec 09, 2020.