pose_rank_and_rmsd_analysis.py Command Help

Command: $SCHRODINGER/run pose_rank_and_rmsd_analysis.py

usage: pose_rank_and_rmsd_analysis.py [-h] [-o OUTPUT] [-p COMPOUND_ID_PROP]
                                      [-s SCORE_PROP] [-r]
                                      [input_files ...]

Compare ranks of compounds in structure files that are ordered in ascending
rank (best first).

The output is a CSV file with the sum of the observed ranks, the individual
rank observations, the name of the input file from which they are observed,
and (optionally) RMSD comparisons. The COMPOUND_ID_PROP, s_m_title by
default, is used to distinguish compounds from one another. RMSD calculation
performance with compressed input files will be very slow and is not
recommended.

Copyright Schrodinger, LLC. All rights reserved.

positional arguments:
  input_files          Input files in Maestro format.

options:
  -h, --help           show this help message and exit
  -o OUTPUT            CSV output file name. Default is
                       pose_rank_and_rmsd_analysis-out.csv
  -p COMPOUND_ID_PROP  Dataname used to distinguish compounds from one
                       another. Default is s_m_title
  -s SCORE_PROP        Dataname identifier for the score property. Default is
                       r_i_docking_score
  -r                   Calculate <file1> pair-wise RMSD values as well as the
                       ranks. The default is to calculate the ranks only.