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set ligand_chains to an empty list #973

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mgiulini opened this issue Aug 13, 2024 · 0 comments · Fixed by #922
Closed

set ligand_chains to an empty list #973

mgiulini opened this issue Aug 13, 2024 · 0 comments · Fixed by #922
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enhancement Enhancing an existing feature of adding a new one m|caprieval Improvements in caprieval module m|ilrmsdmatrix interface-ligand RMSD matrix calculation module

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@mgiulini
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Desired feature/enhancement

Currently the default value of ligand_chains is a list containing the value "B". This value is in fact ignored in caprieval when multimeric docking is performed, so as to have RMSD values that correspond to the whole complex. It would be better to change this parameter to an empty list, so that the logic would simply be

IF empty list THEN ligand_chains equal to all the existing ligand chains.

In case the parameter is used, we stick to it (for example ligand_chains = ["B"])

Motivation

This would enhance HADDOCK's flexibility.

@mgiulini mgiulini added the enhancement Enhancing an existing feature of adding a new one label Aug 13, 2024
@mgiulini mgiulini self-assigned this Aug 13, 2024
@mgiulini mgiulini added m|caprieval Improvements in caprieval module m|ilrmsdmatrix interface-ligand RMSD matrix calculation module labels Aug 13, 2024
@mgiulini mgiulini mentioned this issue Aug 13, 2024
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Labels
enhancement Enhancing an existing feature of adding a new one m|caprieval Improvements in caprieval module m|ilrmsdmatrix interface-ligand RMSD matrix calculation module
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