haddock-restraints

Usage

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

Check bonvinlab.org/haddock-restraints for a user guide on how to use the code as a command-line application.

Visit docs.rs/haddock-restraints for the developer documentation, and how to use it as a library in your code.

See haddocking/haddock-restraints-wasm for the web assembly bindings.

Commands

• 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

Install

• Download the latest binary in the release page

OR

• Install it with cargo

  cargo install haddock-restraints
  

Execute

$ haddock-restraints -h
Generate restraints to be used in HADDOCK

Usage: 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 residues in the interface
  z           Generate Z-restraints for a protein
  help        Print this message or the help of the given subcommand(s)

Options:
  -h, --help     Print help
  -V, --version  Print version

Planned features

• 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)
• Generate true-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

Troubleshooting

Unable to find libclang

sudo apt-get install libclang-dev