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title: 'pdb-tools' | ||
headline: '' | ||
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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 }}"; | ||
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ul { | ||
list-style-type: none; | ||
padding: 0; | ||
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} |
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--- | ||
layout: default | ||
--- | ||
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A swiss army knife for manipulating and editing PDB files. | ||
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## 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 | ||
``` | ||
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If you want to install the latest development version, which might give you new | ||
features but also some bugs, see [here](#Installing-from-Source). | ||
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## 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: | ||
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* Downloading a structure | ||
```bash | ||
pdb_fetch 1brs > 1brs.pdb # 6 chains | ||
pdb_fetch -biounit 1brs > 1brs.pdb # 2 chains | ||
``` | ||
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* Renumbering a structure | ||
```bash | ||
pdb_reres -1 1ctf.pdb > 1ctf_renumbered.pdb | ||
``` | ||
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* Selecting chain(s) | ||
```bash | ||
pdb_selchain -A 1brs.pdb > 1brs_A.pdb | ||
pdb_selchain -A,D 1brs.pdb > 1brs_AD.pdb | ||
``` | ||
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* Deleting hydrogens | ||
```bash | ||
pdb_delelem -H 1brs.pdb > 1brs_noH.pdb | ||
``` | ||
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* Selecting backbone atoms | ||
```bash | ||
pdb_selatom -CA,C,N,O 1brs.pdb > 1brs_bb.pdb | ||
``` | ||
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* 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 | ||
``` | ||
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*Note: On Windows the tools will have the `.exe` extension.* | ||
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## 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. | ||
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## 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. | ||
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`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. | ||
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## 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). | ||
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## 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. | ||
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[![DOI](https://zenodo.org/badge/18453/haddocking/pdb-tools.svg)](https://zenodo.org/badge/latestdoi/18453/haddocking/pdb-tools) | ||
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## 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. | ||
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## 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. | ||
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```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 | ||
``` | ||
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## 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). | ||
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## 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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