haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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Contact analysis results description #846

Closed amjjbonvin closed 3 months ago

amjjbonvin commented 3 months ago

Is your feature request related to a problem? Please describe.

  1. The type of contact in the generated tsv files are listed by the type of contact. This is however confusing since this is based on the amino-acid type and not the type of contact which is a different thing (e.g. Arg can be involved in an hydrophobic contact, but this would be reported as positive to something else).

Describe the solution you'd like

Make clear in the header of the files that the contact types are based on the amino acid types and not the atom types involved in the contact.