https://github.com/jlorieau/mollib
A simple python module for reading, writing, fetching and manipulating biomolecules
https://github.com/jlorieau/mollib
biophysics chemistry science structural-biology
Last synced: about 1 hour ago
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A simple python module for reading, writing, fetching and manipulating biomolecules
- Host: GitHub
- URL: https://github.com/jlorieau/mollib
- Owner: jlorieau
- License: gpl-3.0
- Created: 2016-08-29T14:50:53.000Z (about 9 years ago)
- Default Branch: master
- Last Pushed: 2021-05-15T19:58:33.000Z (over 4 years ago)
- Last Synced: 2025-06-15T14:40:26.060Z (4 months ago)
- Topics: biophysics, chemistry, science, structural-biology
- Language: Python
- Homepage:
- Size: 8.56 MB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 27
-
Metadata Files:
- Readme: README.rst
- License: LICENSE
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README
Mollib
======
.. image:: https://travis-ci.org/jlorieau/mollib.svg?branch=master
:target: https://travis-ci.org/jlorieau/mollib
Mollib is a *unified* command-line program and Python library for the
validation, quality analysis and manipulation of molecular structures with an
emphasis on biophysical analysis. Mollib is built on a plugin framework to
easily add new tools to manipulate and analyze structures and data, which can
then be *combined* and *cross-validated*.
It includes tools for:
- The `processing`_ and protonation of molecules.
- The analysis of `hydrogen bonds`_ and hydrogen bond quality compared to the
highest-resolution PDB structures. Hydrogen bonds are classified based on
their acceptor-donor residues and Ramachandran angles
- The `measurement`_ of geometries within molecules as well as the reporting
and classification of Ramachandran angles.
- The analysis `partial alignment`_ NMR data with residual dipolar coupling
(RDC) and residual anisotropic chemical shift (RACS, a.k.a RCSA) data.
.. _`processing`: http://mollib.readthedocs.io/en/latest/cli/process.html
.. _`hydrogen bonds`: http://mollib.readthedocs.io/en/latest/cli/hbonds.html
.. _`measurement`: http://mollib.readthedocs.io/en/latest/cli/measure.html
.. _`partial alignment`: http://mollib.readthedocs.io/en/latest/cli/pa.html
Getting Started
---------------
Mollib can be installed through pip.
.. code:: shell
$ pip install mollib
General Information
-------------------
Documentation: The mollib documentation (`html`_ | `pdf`_) is generously
hosted by readthedocs.
Source code: https://github.com/jlorieau/mollib
Issue Tracker: https://github.com/jlorieau/mollib/issues
.. _`html`: http://mollib.readthedocs.io/en/latest/
.. _`pdf`: http://readthedocs.org/projects/mollib/downloads/pdf/latest/