mdakit-sasa 0.1

This kit allows the calculation of a solvent-accessible-surface area of a trajectory

mdakit-sasa

Latest release
Status
Community

This kit allows the calculation of a solvent-accessible-surface area of a trajectory

mdakit-sasa is bound by a Code of Conduct.

Installation

To build mdakit-sasa from source, we highly recommend using virtual environments. If possible, we strongly recommend that you use Anaconda as your package manager. Below we provide instructions both for conda and for pip.

With conda

Ensure that you have conda installed.

Create a virtual environment and activate it:

conda create --name mdakit_sasa
conda activate mdakit_sasa

Install the development and documentation dependencies:

conda env update --name mdakit_sasa --file devtools/conda-envs/test_env.yaml
conda env update --name mdakit_sasa --file docs/requirements.yaml

Build this package from source:

pip install -e .

If you want to update your dependencies (which can be risky!), run:

conda update --all

And when you are finished, you can exit the virtual environment with:

conda deactivate

With pip

To build the package from source, run:

pip install .

If you want to create a development environment, install the dependencies required for tests and docs with:

pip install ".[test,doc]"

Copyright

The mdakit-sasa source code is hosted at https://github.com/pegerto/mdakit_sasa and is available under the GNU General Public License, version 2 (see the file LICENSE).

Copyright (c) 2023, Pegerto Fernandez

Acknowledgements

Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using mdakit-sasa in published work.