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10 changes: 10 additions & 0 deletions docs/_config.yml
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title: 'pdb-tools'
headline: ''

logo: /logo/pdb-tools.png
show_downloads: true
description: 'A swiss army knife for editing PDB files.'
theme: jekyll-theme-minimal
github:
zip_url: https://github.com/JoaoRodrigues/pdb-tools/archive/2.0.0-beta.1.zip
tar_url: https://github.com/JoaoRodrigues/pdb-tools/archive/2.0.0-beta.1.tar.gz
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@import "{{ site.theme }}";

/* Pad image bottom */
.wrapper img {
padding-bottom: 1%;
}

/* Remove bullets from ordered lists */
ul {
list-style-type: none;
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---

A swiss army knife for manipulating and editing PDB files.


## Installation Instructions
`pdb-tools` are available on PyPi and can be installed though `pip`. This is the
recommended way as it makes updating/uninstalling rather simple:
```bash
pip install pdb-tools
```

If you want to install the latest development version, which might give you new
features but also some bugs, see [here](#Installing-from-Source).


## What can I do with them?
The names of the tools should be self-explanatory. Their command-line interface
is also pretty consistent. Therefore, here is a couple of examples to get you
started:

* Downloading a structure
```bash
pdb_fetch 1brs > 1brs.pdb # 6 chains
pdb_fetch -biounit 1brs > 1brs.pdb # 2 chains
```

* Renumbering a structure
```bash
pdb_reres -1 1ctf.pdb > 1ctf_renumbered.pdb
```

* Selecting chain(s)
```bash
pdb_selchain -A 1brs.pdb > 1brs_A.pdb
pdb_selchain -A,D 1brs.pdb > 1brs_AD.pdb
```

* Deleting hydrogens
```bash
pdb_delelem -H 1brs.pdb > 1brs_noH.pdb
```

* Selecting backbone atoms
```bash
pdb_selatom -CA,C,N,O 1brs.pdb > 1brs_bb.pdb
```

* Selecting chains, removing HETATM, and producing a valid PDB file
```bash
pdb_selchain -A,D 1brs.pdb | pdb_delhetatm | pdb_tidy > 1brs_AD_noHET.pdb
```

*Note: On Windows the tools will have the `.exe` extension.*

## What _can't_ I do with them?
Operations that involve coordinates or numerical calculations are usually not in
the scope of `pdb-tools`. Use a proper library for that, it will be much faster
and scalable. Also, although we provide mmCIF<->PDB converters, we do not support
large mmCIF files with more than 99999 atoms, or 9999 residues in a single chain.
Our tools will complain if you try using them on such a molecule.


## About
Manipulating PDB files is often painful. Extracting a particular chain or set of
residues, renumbering residues, splitting or merging models and chains, or just
ensuring the file is conforming to the PDB specifications are examples of tasks
that can be done using any decent parsing library or graphical interface. These,
however, almost always require 1) scripting knowledge, 2) time, and 3) installing
one or more programs.

`pdb-tools` were designed to be a swiss army knife for the PDB format. The
philosophy of the scripts is simple: one script, one task. If you want to do two
things, pipe the scripts together. Requests for new scripts will be taken into
consideration - use the Issues button or write them yourself and create a Pull
Request.


## Looking for the _other_ pdb-tools?
The Harms lab maintains a set of tools also called `pdbtools`, which perform a
slightly different set of functions. You can find them [here](https://github.com/harmslab/pdbtools).


## Citation
There is no publication (yet!) for pdb-tools, but if you use them and want to
cite them use this [DOI](http://dx.doi.org/10.5281/zenodo.31158) item.

[![DOI](https://zenodo.org/badge/18453/haddocking/pdb-tools.svg)](https://zenodo.org/badge/latestdoi/18453/haddocking/pdb-tools)


## Requirements
`pdb-tools` should run on Python 2.7+ and Python 3.x. We test on Python 2.7, 3.6,
and 3.7. There are no dependencies.


## Installing from Source
Download the zip archive or clone the repository with git. We recommend the `git`
approach since it makes updating the tools extremely simple.

```bash
# To download
git clone https://github.com/JoaoRodrigues/pdb-tools
cd pdb-tools

# To update
git pull origin master

# To install
python setup.py install
```

## Contributing
If you want to contribute to the development of `pdb-tools`, provide a bug fix,
or a new tools, read our `CONTRIBUTING` instructions [here](https://github.com/JoaoRodrigues/pdb-tools/blob/version2/CONTRIBUTING.md).

## License
`pdb-tools` are open-source and licensed under the Apache License, version 2.0.
For details, see the LICENSE file.
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