diff --git a/README.md b/README.md index e02f236..8de731c 100644 --- a/README.md +++ b/README.md @@ -11,8 +11,6 @@ A standalone command-line application to generate restraints to be used in HADDOCK. -> Check [bonvinlab.org/haddock-restraints](https://bonvinlab.org/haddock-restraints) for a user guide. - ## Commands - [`tbl`: Generates a TBL file](https://www.bonvinlab.org/haddock-restraints/tbl.html) @@ -21,33 +19,23 @@ A standalone command-line application to generate restraints to be used in HADDO - [`interface`: List residues in the interface](https://www.bonvinlab.org/haddock-restraints/interface.html) - [`z`: Generate Z-restraints for a protein](https://www.bonvinlab.org/haddock-restraints/z.html) -## Planned features +## Usage -- [x] Generate `.tbl` files from an input file (tbl command) -- [x] Define passive residues based on surface accessibility (tbl command - `surface_as_passive`) -- [x] Define passive residues around active ones (tbl command - `passive_from_active`) -- [x] Support for N interactors; 2-body, 3-body, 4-body, etc (tbl command) -- [x] Support for multiple interaction sites in the same interactor (tbl command) -- [x] Generate _true-interface_ restraints for benchmarking (ti command) -- [x] Create unambiguous restraints to keep molecules together during docking (restraint command) -- [x] Filter out buried residues (tbl command) -- [x] List residues in the interface (interface command) -- [x] Add Z-restraints to keep molecules aligned in the Z-axis (z command) -- [ ] Template based restraints -- [ ] Specify atom subsets -- [ ] ~Generate random-restraints~ done via CNS +Check [bonvinlab.org/haddock-restraints](https://bonvinlab.org/haddock-restraints) for a user guide. -## Usage +## Install -### Install +- Download the [latest binary in the release page](https://github.com/haddocking/haddock-restraints/releases/latest) -> [Install Rust](https://www.rust-lang.org/tools/install) if you don't have it yet - later we will provide the execution binaries 🤓 +OR -```bash -cargo install haddock-restraints -``` +- Install it with [`cargo`](https://www.rust-lang.org/tools/install) -### Execute + ```bash + cargo install haddock-restraints + ``` + +## Execute ```bash $ haddock-restraints -h @@ -68,13 +56,23 @@ Options: -V, --version Print version ``` -## Troubleshooting +## Planned features -### `/usr/bin/ld: cannot find -lc++: No such file or directory` +- [x] Generate `.tbl` files from an input file (tbl command) +- [x] Define passive residues based on surface accessibility (tbl command - `surface_as_passive`) +- [x] Define passive residues around active ones (tbl command - `passive_from_active`) +- [x] Support for N interactors; 2-body, 3-body, 4-body, etc (tbl command) +- [x] Support for multiple interaction sites in the same interactor (tbl command) +- [x] Generate _true-interface_ restraints for benchmarking (ti command) +- [x] Create unambiguous restraints to keep molecules together during docking (restraint command) +- [x] Filter out buried residues (tbl command) +- [x] List residues in the interface (interface command) +- [x] Add Z-restraints to keep molecules aligned in the Z-axis (z command) +- [x] Specify atom subsets +- [ ] Template based restraints +- [ ] ~Generate random-restraints~ done via CNS -```bash -sudo apt-get install libc++-dev libc++abi-dev -``` +## Troubleshooting ### `Unable to find libclang`