Comments (1)
similarityColumn can be None if there is no RMSD or distance metric in the PELE control file. Do you have them? Because the names are hard-coded and maybe they have changed in new PELE versions. Anyway the error is raised because of a bug in line 781, the two clauses in the if should be switched to avoid the comparison error. I have pushed a commit with a quick fix for this. Thanks for the tip!
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Related Issues (14)
- Requirement from PELE HOT 3
- OSERROR: File exists: './0/ligand_trajs' HOT 1
- TypeError: float argument required, not numpy.ndarray HOT 7
- IndexError: too many indices for array HOT 4
- Templetize report name HOT 1
- Restart MD from checkpoints does not take into account modified constraints HOT 1
- Future module missing when pip install with python2.7 HOT 1
- When the residue name is incorrectly specified the exception catch is no clear HOT 1
- Documentation on values and clustering condition difficult to understand HOT 1
- Clustering is done with spawning:independent and breaks if binding energy is not calculated HOT 4
- Variable box radius for equilibration HOT 3
- Wrong box center in equilibration HOT 3
- Atom names containing ' cannot be used
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