diff --git a/docs/_config.yml b/docs/_config.yml new file mode 100644 index 00000000..a3c1103e --- /dev/null +++ b/docs/_config.yml @@ -0,0 +1,10 @@ +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 \ No newline at end of file diff --git a/docs/assets/css/style.scss b/docs/assets/css/style.scss new file mode 100644 index 00000000..679e5712 --- /dev/null +++ b/docs/assets/css/style.scss @@ -0,0 +1,16 @@ +--- +--- + +@import "{{ site.theme }}"; + +/* Pad image bottom */ +.wrapper img { + padding-bottom: 1%; +} + +/* Remove bullets from ordered lists */ +ul { + list-style-type: none; + padding: 0; + margin: 0; +} \ No newline at end of file diff --git a/docs/index.md b/docs/index.md new file mode 100644 index 00000000..391f83da --- /dev/null +++ b/docs/index.md @@ -0,0 +1,120 @@ +--- +layout: default +--- + +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. \ No newline at end of file diff --git a/docs/logo/pdb-tools.png b/docs/logo/pdb-tools.png new file mode 100644 index 00000000..c1fec6c8 Binary files /dev/null and b/docs/logo/pdb-tools.png differ