Clustering error when using GaudiMM

[loreavelasco]

I am working with a system composed of one protein and a ligand. When I open the docking results generated by GaudiMM with gaudiview and I try to cluster them this error appears:

Traceback (innermost last):
  File "/home/lvelasco/.local/UCSF-Chimera64-1.12/lib/python2.7/site-packages/Pmw/Pmw_1_3_3/lib/PmwBase.py", line 1747, in __call__
    return apply(self.func, args)
  File "/home/lvelasco/miniconda2/envs/insilichem/lib/python2.7/site-packages/gaudiview/extensions/base.py", line 265, in cluster
    rmsd = calculate_rmsd(cluster_mol, seed_mol)
  File "/home/lvelasco/miniconda2/envs/insilichem/lib/python2.7/site-packages/gaudiview/extensions/base.py", line 29, in <lambda>
    calculate_rmsd = lambda ref, probe: Midas.rmsd(ref.atoms, probe.atoms, log=False)
  File "/home/lvelasco/.local/UCSF-Chimera64-1.12/share/Midas/__init__.py", line 2839, in rmsd
    fAtoms, tAtoms = _atomSpecErrorCheck(f, t)
  File "/home/lvelasco/.local/UCSF-Chimera64-1.12/share/Midas/__init__.py", line 4429, in _atomSpecErrorCheck
    raise MidasError, "Unequal numbers of atoms chosen for evaluation"
MidasError: Unequal numbers of atoms chosen for evaluation

Thank you!

[jaimergp]

I cannot reproduce this error with latest PyChimera, GaudiView and UCSF Chimera (1.12, your version), so I think it might have to do with the system you are analyzing. Can you provide the data you are working with? If privacy is an issue, you can mail me a private link to jaime.rodriguezguerra[at]uab.cat.

Thanks!

[loreavelasco]

Ok, I will send the data I am working with to your email. Thank you for your attention and your quick answer!

El jue., 18 oct. 2018 a las 16:06, Jaime Rodríguez-Guerra (< notifications@github.com>) escribió:

I cannot reproduce this error with latest PyChimera, GaudiView and UCSF Chimera (1.12, your version), so I think it might have to do with the system you are analyzing. Can you provide the data you are working with? If privacy is an issue, you can mail me a private link to jaime.rodriguezguerra[at]uab.cat.

Thanks!

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