Restrain ligand - #1301
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Restrain ligand#1301
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AnnaKravchenko
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Question:
Does unambiguous restraints violation counts towards “Restraints Energy” in report.html?
Because I do not see this happening, and wonder if its normal or if smth wrong with my .cfg
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It is part of the distance restraint energy term (ambig+unambig+hbond combined, i.e. all distance restraints). |
AnnaKravchenko
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Jun 16, 2025
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Checklist
CHANGELOG.mdis updated to incorporate new changesSummary of the Pull Request
As proposed by an external user, this PR introduce an additional subcommand
restrain-ligandinto thehaddock3-restraintsCLI.This new sub-command allows to select a residue name from a PDB file and generate unambiguous restraints keeping it in place.
This is an adaptation of the script used in the shape restraint docking set of script (
restrain_ligand.py), and also similar to what can be performed by therestraincommand from the haddock-restraints package.Related Issue
Closes #1299
Description in user manual is made in PR13 of haddock3-user-manual