glide_blocksort.py Command Help

Command: $SCHRODINGER/run glide_blocksort.py

usage: glide_blocksort.py [-v] [-h] [-xp] [-idprop IDPROP]
                          [-intraprop INTRAPROP]
                          [-sort_direction {ascending,descending}]
                          [-maxlig MAXLIG] [-maxppl MAXPPL] [-verbose]
                          infile outfile

A command-line script for block-sorting Glide results, in which the results for
each ligand are grouped and sorted by Emodel (HTVS/SP) or the XP pose rank, and
then the ligand blocks are sorted according to the GlideScore of the top member.

The property that identifies a ligand (for grouping its poses) can be specified
by the user; the default is to use the structure title. There are command-line
options for limiting the number of output poses per ligand/block, and also the
number of output ligands/blocks.

Copyright Schrodinger, LLC. All rights reserved.

positional arguments:
  infile                Input Maestro file
  outfile               Output Maestro file

options:
  -v, -version          Show the program's version and exit.
  -h, -help             Show this help message and exit.
  -xp                   Sort as appropriate for Glide XP results. The default
                        is to sort as appropriate for Glide HTVS/SP results.
  -idprop IDPROP        The property that identifies a ligand. The default is
                        to use the title property ('s_m_title').
  -intraprop INTRAPROP  The property for sorting within blocks. The default is
                        to use the standard HTVS/SP or XP (-xp) property for
                        ranking poses of the same ligand.
  -sort_direction {ascending,descending}
                        Sort direction for sorting within blocks
  -maxlig MAXLIG        The maximum number of ligands to report. The default
                        is to report all. Ligands are distinguished by their
                        titles, unless specified otherwise via the -idprop
                        option.
  -maxppl MAXPPL        The maximum number of poses per ligand to report.
                        Default=1
  -verbose              Increased verbosity for debugging