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Go towenmr.science.uu.nl/haddock-restraints for a graphical user interface

Look athaddocking/haddock-restraints-py to learn how to use it directly in your python scripts.

Checkbonvinlab.org/haddock-restraints for auser guide on how to use the code as a command-line application.

Visitdocs.rs/haddock-restraints for thedeveloper documentation, and how to use it as a library in your code.

Seehaddocking/haddock-restraints-wasm for theweb assembly bindings.

❗ The command line contains all features, the bindings (python/wasm) might not be completed (yet) ❗

❗ Prioritize using the command line! ❗

• tbl: Generates a TBL file
• ti: Generate true-interface restraints from a PDB file
• restraint: Generate Unambiguous restraints to keep molecule (including heteroatoms) together during docking
• interface: List residues in the interface
• z: Generate Z-restraints for a protein
• unambig-ti: Generate unambiguous true-interface restraints from a PDB file

• Download thelatest binary in the release page

OR

• Install it withcargo

  cargo install haddock-restraints

$ haddock-restraints -hGenerate restraints to be usedin HADDOCKUsage: haddock-restraints<COMMAND>Commands:  tbl         Generate TBL file from input file  ti          Generate true-interface restraints from a PDB file  unambig-ti  Generate unambiguous true-interface restraints from a PDB file  restraint   Generate unambiguous restraints to keep molecules together during docking  interface   List residuesin the interface  z           Generate Z-restraintsfor a proteinhelp        Print this message or thehelp of the given subcommand(s)Options:  -h, --help     Printhelp  -V, --version  Print version

• Generate.tbl files from an input file (tbl command)
• Define passive residues based on surface accessibility (tbl command -surface_as_passive)
• Define passive residues around active ones (tbl command -passive_from_active)
• Support for N interactors; 2-body, 3-body, 4-body, etc (tbl command)
• Support for multiple interaction sites in the same interactor (tbl command)
• Generatetrue-interface restraints for benchmarking (ti command)
• Create unambiguous restraints to keep molecules together during docking (restraint command)
• Filter out buried residues (tbl command)
• List residues in the interface (interface command)
• Add Z-restraints to keep molecules aligned in the Z-axis (z command)
• Specify atom subsets
• Template based restraints
• Generate random-restraints done via CNS

sudo apt-get install libclang-dev