set ligand_chains to an empty list #973
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
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 beIF 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.
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