interfacea

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UNDER DEVELOPMENT. DO NOT USE. CHECK MASTER BRANCH FOR WORKING VERSION

interfacea is a Python library to analyze protein interfaces. You can use it to find hydrogen bonds and other chemical interactions in your 3D models, as well as perform (simple) in silico mutagenesis.

Our goal is to provide an open-source and extensible framework that enables you both to interactively explore and analyze your protein structures, as a user, or to use as a stepping stone to develop your own tools.

We gladly welcome contributions and suggestions to our code and documentation.

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Getting Started

You can find the full documentation at interfacea.readthedocs.io <https://interfacea.readthedocs.io/en/latest/>_

Installing from Source

.. code-block:: bash

# Clone the repository
git clone https://github.com/joaorodrigues/interfacea.git interfacea

cd interfacea

# Setup a dedicated conda environment to install interfacea
conda env create -f environment.yml
conda activate interfacea

# Install the library
python setup.py install

Quick Example(s)

.. code-block:: python

import interfacea as ia

s = ia.read("1brs.pdb")
print(s)

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Software Dependencies

interfacea requires a modern version of Python (3.8+) and depends on the following packages:

• numpy <https://numpy.org/>_
• networkx <https://networkx.github.io>_

Certain submodules might require additional dependencies. If you are not picky about disk space (we won't use much anyway), you can simply use our environment.yml file as shown in the Installing from Source section above.