oned_screen create Command Help

Command: $SCHRODINGER/oned_screen create

usage: oned_screen create [-h] -source <input> -dest <output>.1dbin
                          [Creation Options]
                          [Job Control Options]

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

Required Arguments:
  -source <input>       File of structures from which to create the 1D data
                        file. Supported formats are SMILES, SMILES-CSV,
                        Maestro and SD. When building an ultra-large 1D
                        library, the recommended approach is to create a
                        series of smaller 1D data files containing 10-50
                        million rows apiece, rather than a single file
                        containing potentially billions of rows. This ensures
                        the fastest multi-CPU screens. For Maestro and SD
                        formats, the number of input structures must not
                        exceed 2,147,483,647.
  -dest <output>.1dbin  Name of the 1D data file to create. Must include an
                        absolute path if -nocopy is supplied.

Creation Options:
  [-treatment {pharm,element,mmod}] [-fd <fd_file>] -props <list> [-nocat]

  -treatment {pharm,element,mmod}
                        Treat each structure as a set of Phase pharmacophore
                        features, as a set of atoms distinguished by elemental
                        type, or as a set of atoms distinguished by Macromodel
                        type (default: pharm).
  -fd <fd_file>         Use pharmacophore feature definitions in the supplied
                        file, rather than the default definitions in the
                        software distribution. Applicable only when the
                        treatment is pharm.
  -props <list>         Comma-separated list of properties in the source file
                        that should be stored in the 1D data file. Property
                        names must be of the form <t>_<source>_<name>, where
                        <t> is the property type ("b", "i", "r", "s"),
                        <source> indicates the origin of the property
                        ("phase", "user", etc.), and <name> is a descriptive
                        name ("Fitness", "pIC50", etc.). By default, the 1D
                        data file will contain the SMILES, name and a 1D
                        encoding of each structure.
  -nocat                If distributing creation over multiple subjobs,
                        combine subjob 1D data files using conventional line-
                        by-line I/O rather than direct concatenation of each
                        file's entire contents. Use of this option ensures
                        that the final 1D data file is compatible with
                        previous releases, but it is much slower.

Job Control Options:
  [-HOST <host>[:<n>]] [-TMPDIR <tmpdir>] [-JOBNAME <jobname>] [-nocopy]
  [-NJOBS <njobs>]

  -HOST <host>[:<n>]    Run job remotely on the indicated host entry. Include
                        :<n> to distribute the job over <n> CPUs.
  -TMPDIR <tmpdir>      Store temporary job files in <tmpdir>.
  -JOBNAME <jobname>    Override default job name.
  -nocopy               Do not copy source or destination 1D data files
                        between the local host and job host. 1D data file
                        names must include an absolute path that exists on the
                        job host and on all compute nodes of that host.
  -NJOBS <njobs>        Divide the overall job into <njobs> subjobs.