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diff --git a/README.md b/README.md new file mode 100644 index 0000000..b023341 --- /dev/null +++ b/README.md @@ -0,0 +1,58 @@ +[](https://doi.org/10.5281/zenodo.5908678) +[](https://python-modelcif.readthedocs.org/) +[](https://anaconda.org/conda-forge/modelcif) +[](https://badge.fury.io/py/modelcif) +[](https://github.com/ihmwg/python-modelcif/actions?query=workflow%3Abuild) +[](https://ci.appveyor.com/project/benmwebb/python-modelcif) +[](https://codecov.io/gh/ihmwg/python-modelcif) + +This is a Python package to assist in handling [mmCIF](http://mmcif.wwpdb.org/) +and [BinaryCIF](https://github.com/molstar/BinaryCIF) files compliant with the +[ModelCIF](https://mmcif.wwpdb.org/dictionaries/mmcif_ma.dic/Index/) +extension. It works with Python 3.6 or later. + +Please [see the documentation](https://python-modelcif.readthedocs.org/) or some +[worked examples](https://github.com/ihmwg/python-modelcif/tree/main/examples) +for more details. + +# Installation with conda or pip + +If you are using [Anaconda Python](https://www.anaconda.com/), install with + +``` +conda install -c conda-forge modelcif +``` + +On a Fedora or RedHat Enterprise Linux box, install with + +``` +dnf copr enable salilab/salilab; dnf install python3-modelcif +``` + +Alternatively, install with pip: + +``` +pip install modelcif +``` + +# Installation from source code + +To build and install from a clone of the GitHub repository, +first build and install version 2.6 or later of the +[python-ihm](https://github.com/ihmwg/python-ihm) module. Then run: + +``` +python setup.py build +python setup.py install +``` + +If you want to read or write [BinaryCIF](https://github.com/molstar/BinaryCIF) +files, you will also need the +Python [msgpack](https://github.com/msgpack/msgpack-python) package. + +# Testing + +There are a number of testcases in the `test` directory. Each one can be run +like a normal Python script to test the library. They can also be all run at +once using [nose](https://nose.readthedocs.io/en/latest/) +or [pytest](https://docs.pytest.org/en/latest/). |