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* add spyrmsdkit * Update metadata.yaml * Update mdakits/spyrmsdkit/metadata.yaml
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project_name: spyrmsdkit | ||
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authors: | ||
- https://github.com/RMeli/spyrmsdkit/blob/main/AUTHORS.md | ||
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maintainers: | ||
- RMeli | ||
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## str: a free form description of the mdakit | ||
description: | ||
spyrmsdkit allows to compute symmetry-corrected RMSDs with spyrmsd on MD trajectories | ||
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## List(str): a list of keywords which describe the mdakit | ||
keywords: | ||
- spyrmsd | ||
- RMSD | ||
- symmetry-corrected RMSD | ||
- drug discovery | ||
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license: GPL-2.0-or-later | ||
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project_home: https://github.com/RMeli/spyrmsdkit/ | ||
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documentation_home: https://spyrmsd.readthedocs.io | ||
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documentation_type: API | ||
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#install: | ||
# - pip install spyrmsdkit | ||
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src_install: | ||
- pip install git+https://github.com/RMeli/spyrmsdkit@main | ||
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import_name: spyrmsdkit | ||
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python_requires: ">=3.10" | ||
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## str: a specification for the range of MDAnalysis versions supported by this MDAKit | ||
mdanalysis_requires: ">=2.0.0" | ||
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run_tests: | ||
- pytest --pyargs spyrmsdkit | ||
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test_dependencies: | ||
- mamba install pytest MDAnalysisTests | ||
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development_status: Production | ||
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publications: | ||
- https://doi.org/10.1186/s13321-020-00455-2 | ||
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changelog: https://github.com/RMeli/spyrmsdkit/blob/main/CHANGELOG.md |