hit_expander.py Command Help

Command: $SCHRODINGER/run hit_expander.py

usage: $SCHRODINGER/run hit_expander.py [-h] [-c <path>] [-v] [-r]
                                        [-NJOBS NJOBS] [-STRICT]
                                        [-RETRIES RETRIES] [-HOST <hostname>]
                                        [-WAIT] [-D] [-SAVE]
                                        {phdb,multifp,canvasfp,genfp} ...

Hit expansion via combination of similarity/substructure searches.

options:
  -h, --help            show this help message and exit
  -c <path>, --config <path>
                        Configuration file name.
  -v, --verbose         Report lower-level details.
  -r, --rdkit-verbose   Do not silence RDkit messages.

Standard Options:
  -NJOBS NJOBS          Divide the overall job into NJOBS subjobs.
  -STRICT               Terminate the job if any subjob dies.
  -RETRIES RETRIES      If a subjob fails for any reason, it will be retried
                        RETRIES times. (Default: 2)

Job Control Options:
  -HOST <hostname>      Run job remotely on the indicated host entry.
  -WAIT                 Do not return a prompt until the job completes.
  -D, -DEBUG            Show details of Job Control operation.
  -SAVE                 Return zip archive of job directory at job completion.

Collection of ligands to be searched through:
  See <choice> -h to read about specific choice.

  {phdb,multifp,canvasfp,genfp}
    phdb                Phase database.
    multifp             Structure and multi-fingerprint files.
    canvasfp            Structure and Canvas fingerprint files.
    genfp               Structure file (generate fingerprints at runtime).

Example:
$SCHRODINGER/run hit_expander.py -v genfp catalog.maegz hits.smi analogs.sdf

Help topics for subcommands are listed below:

• hit_expander.py phdb
• hit_expander.py multifp
• hit_expander.py canvasfp
• hit_expander.py genfp