Chain matching issue in ILRMSDMATRIX

haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK

https://www.bonvinlab.org/haddock3

Apache License 2.0

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Closed VGPReys closed 4 months ago

VGPReys commented 4 months ago

Describe the bug Chain matching issue when multiple chains in PDB file but only a subset is used for the ilrmsdmatrix computation.

To Reproduce

run_dir = "test_old"
molecules = ["ensemble_chainsABCDE.pdb"]
[topoaa]
[ilrmsdmatrix]
[clustrmsd]