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A package to convert between MDAnalysis and OpenBabel Objects
mda-openbabel-converter is bound by a Code of Conduct.
To build mda-openbabel-converter 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.
The docs can be found [here] (https://mda-openbabel-converter.readthedocs.io/en/latest/)
Ensure that you have conda installed.
Create a virtual environment and activate it:
conda create --name mda-openbabel-converter
conda activate mda-openbabel-converter
Install the development and documentation dependencies:
conda env update --name mda-openbabel-converter --file devtools/conda-envs/test_env.yaml
conda env update --name mda-openbabel-converter --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
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]"
The mda-openbabel-converter source code is hosted at https://github.com/lunamorrow/mda-openbabel-converter and is available under the GNU General Public License, version 2 (see the file LICENSE).
Copyright (c) 2024, Luna Morrow
Project based on the MDAnalysis Cookiecutter version 0.1. Please cite MDAnalysis when using mda-openbabel-converter in published work.