Skip to content

Error in runAGFR.py findClustersD #9

@ijhoskins

Description

@ijhoskins

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.

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions