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