Generate database for fast substructure search

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

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.

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

Code

See also

• OECreateSubSearchDatabaseOptions class

• OESubSearchScreenTypeBase class

• OEConsoleProgressTracer class

• OEGetSubSearchScreenType function

• OECreateSubSearchDatabaseFile function

• OECreateSubSearchDatabaseOptions function