oned_screen Command Help

Command: $SCHRODINGER/oned_screen
usage: oned_screen [-h] <task> ...

Creates 1-dimensional (1D) representations of chemical structure and performs
1D similarity screens according to the methodology described in J. Med. Chem.
2001, 44, 3795-3809. 1D representations are derived from molecular topology
alone and 1D similarities correlate strongly with those of 3D shape screening.
Furthermore, 1D data files consume only about 50 bytes of disk space per
structure, making the approach a practical alternative to 3D shape screening
for ultra-large chemical libraries.

Copyright Schrodinger LLC, All Rights Reserved.

Optional Arguments:
  -h, --help  Show this message and exit.

Positional Arguments:
  <task>      The task to perform. For detailed help on a specific task, use
              oned_screen <task> -h.
    create    Create a 1D data file (.1dbin) from a set of structures.
    run       Run a screen against one or more 1D data files.
    merge     Merge multiple 1D data files into a single file.
    split     Split a 1D data file into multiple files.
    describe  Describe the contents of a 1D data file.
    export    Export rows of a 1D data file to a compressed CSV file.
Help topics for subcommands are listed below: