Generate database for fast substructure search¶
A program that generates a binary file for fast substructure search.
For more explanation, see
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
-in : Input molecule filename
-out : Output substructure database filename
-keep-title : Whether to keep the title of the molecule as unique
-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.