ADL: summarize_results4.py and summarize_wcg_docking.py scripts

Jordi jbvqob at iiqab.csic.es
Tue Oct 23 04:37:50 PDT 2007


Hello,

When I try to execute the script "summarize_results4.py" included in MGLTools 1.4.6 I get the following error:

  [jordi at sauron QUIMIOTECA]$ /usr/local/Programs/MGLTools/share/bin/pythonsh $MGL_UTILS/summarize_results4.py -d xxx
  setting PYTHONHOME environment
  Traceback (most recent call last):
    File "/usr/local/Programs/MGLTools/MGLToolsPckgs/AutoDockTools/Utilities24/summarize_results4.py", line295, in ?
      d.clusterer.make_clustering(rms_tolerance)
    File "/usr/local/Programs/MGLTools-1.4.6/MGLToolsPckgs/Updates/tested/AutoDockTools/cluster.py", line 179, in make_clustering
      dist = self.get_distance(cluster[0], conf)
    File "/usr/local/Programs/MGLTools-1.4.6/MGLToolsPckgs/Updates/tested/AutoDockTools/cluster.py", line 129, in _get_distance_default
      dist = a.getRMSD(b.getCoords())
    File "/usr/local/Programs/MGLTools-1.4.6/MGLToolsPckgs/Updates/tested/AutoDockTools/Conformation.py", line 91, in getRMSD
      rmsd = rmsd_calc.computeRMSD(self.getCoords())
    File "/usr/local/Programs/MGLTools-1.4.6/MGLToolsPckgs/Updates/tested/mglutil/math/rmsd.py", line 38, in computeRMSD
      raise ValueError("input vector length mismatch")
  ValueError: input vector length mismatch

Similarly, if I try the script summarize_wcg_docking.py, I get:

  [jordi at sauron QUIMIOTECA]$ pythonsh /usr/local/Programs/MGLTools/MGLToolsPckgs/AutoDockTools/Utilities24/summarize_wcg_docking.py -d xxx
  setting PYTHONHOME environment
  Traceback (most recent call last):
    File
  "/usr/local/Programs/MGLTools/MGLToolsPckgs/AutoDockTools/Utilities24/summarize_wcg_docking.py",
  line 89, in ?
      lig_fn = ll[1]+".pdbqt"
  IndexError: list index out of range

Could somebody explain what does that mean and how to fix it? I would also appreciate some explanation about what the summarize_wcg_docking.py script is supposed to do. Thanks in advance for the help.

Jordi



***************************
Jordi Bujons Vilas, Ph.D.
Staff Scientist
Dept. of Biological Organic Chemistry
Instituto de Investigaciones Químicas y Ambientales de Barcelona
Consejo Superior de Investigaciones Científicas

Address: Jordi Girona 18-24, 08034 Barcelona, Spain
Phone: 34 934006158
Fax: 34 932045904
Email: jbvqob at iiqab.csic.es
***************************


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