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Merge pull request #385 from cbouy/refresh-prolif-metadata
Refresh ProLIF metadata - Fixes #384 - Just updating the metadata file for ProLIF: - There's no prolif[dev] extra in ProLIF, dev dependencies are now accessed through uv's dependency groups - Also bumped the min python version to 3.10 (was done in earlier releases). - moved test dependencies from run_tests to test_dependencies
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mdakits/prolif/metadata.yaml

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@@ -4,8 +4,7 @@ authors:
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- Cédric Bouysset
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maintainers:
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- cbouy
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description:
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Interaction Fingerprints for protein-ligand complexes and more
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description: Interaction Fingerprints for protein-ligand complexes and more
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keywords:
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- drug-design
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- cheminformatics
@@ -20,17 +19,18 @@ install:
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- mamba install -c conda-forge prolif
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src_install:
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- pip install rdkit
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- pip install "prolif[dev] @ git+https://github.com/chemosim-lab/ProLIF@master"
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python_requires: ">=3.8"
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- pip install git+https://github.com/chemosim-lab/ProLIF@master
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python_requires: ">=3.10"
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mdanalysis_requires: ">=2.2.0"
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run_tests:
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- mamba install ipython py3Dmol "matplotlib>=3.5"
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- git clone latest
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- pytest -v ./tests
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test_dependencies:
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- mamba install pytest
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- mamba install pytest ipython py3Dmol "matplotlib>=3.5"
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project_org: chemosim-lab
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development_status: Production/Stable
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publications:
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- https://doi.org/10.1186/s13321-021-00548-6
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- https://zenodo.org/record/7332369
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community_home: https://github.com/chemosim-lab/ProLIF/discussions
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changelog: https://github.com/chemosim-lab/ProLIF/blob/master/CHANGELOG.md

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