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Error in runAGFR.py findClustersD #9

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ijhoskins opened this issue Dec 19, 2024 · 0 comments
Open

Error in runAGFR.py findClustersD #9

ijhoskins opened this issue Dec 19, 2024 · 0 comments

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@ijhoskins
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I am having trouble generating a target file using agfr from ADFR suite 1.0. I am using default parameters.

identifying pockets using AutoSite ....
Traceback (most recent call last):
  File "/home/ihoskins/autodock/CCSBpckgs/ADFR/bin/runAGFR.py", line 59, in <module>
    runner(**kw)
  File "/home/ihoskins/autodock/CCSBpckgs/ADFR/utils/runAGFR.py", line 944, in __call__
    self.clustersorted, clPropsorted, dcl = self.afterAutoSite(gc,  verbose=True)
  File "/home/ihoskins/autodock/CCSBpckgs/ADFR/utils/runAGFR.py", line 476, in afterAutoSite
    dcl.findClustersD(gc._indices,  cVolcut=cutoff)
  File "/home/ihoskins/autodock/CCSBpckgs/AutoSite/utils/clusterTPoints.py", line 150, in findClustersD
    index = indices.values()[0]
IndexError: list index out of range

I am able to run successfully run using the test data in the package; however it is failing with my own receptor/ligand pair. I generated pdbqt files using prepare_ligand and prepare_receptor after adding H atoms using reduce.

I would rather not upload the files here unless absolutely necessary for troubleshooting.

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