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Alan Christie
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- Changes for v2 of the utils
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.travis.yml

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install:
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- pip install -r requirements.txt
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- pip install -r package-requirements.txt
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- cd ${TRAVIS_BUILD_DIR}/mock-rdkit
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- python setup.py install
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# Test/build execution steps...
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# All in the default 'test' stage.

README.md

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you will need to install **Groovy**. We've tested this framework using Groovy
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`v2.4.11`.
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The pipelines are based on the [RDKit] Open-Source Cheminformatics Software
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and are best executed from within a suitably configured [Conda] environment.
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You may need to install some additional modules before you can run the tests,
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these dependencies are captured in our own `requiremenmts.txt` file and
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installed as normal:
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$ pip install -r requiremenmts.txt
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> The module utilities should support both Python 2 and 3 but we recommend
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any modules/pipelines you write support both flavours.
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[PIP]: https://pypi.python.org/pypi
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[Pipelines]: https://github.com/InformaticsMatters/pipelines.git
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[PyPI]: https://pypi.python.org/pypi
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[RDKit]: http://www.rdkit.org
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[Submodule]: https://git-scm.com/docs/gitsubmodules

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mock-rdkit/README.rst

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mock-rdkit/rdkit/Chem.py

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mock-rdkit/rdkit/__init__.py

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mock-rdkit/setup.cfg

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mock-rdkit/setup.py

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package-requirements.txt

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coverage == 4.4.2
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coverage == 4.5.1
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pyroma == 2.3
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twine == 1.9.1
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twine == 1.11.0
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wheel == 0.30.0

requirements.txt

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# Additional modules we depend on.
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# Required from within an RDKIT Conda environment
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im-pipelines-utils == 1.0.*
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matplotlib == 2.1.1
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molvs == 0.0.9
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scikit-learn == 0.19.1
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scipy == 1.0.0
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standardiser == 0.1.9
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# Nothing

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