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Add SASA mdakit to register #100

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52 changes: 52 additions & 0 deletions mdakits/sasa/metadata.yaml
Original file line number Diff line number Diff line change
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project_name: mdakit_sasa

authors:
- https://github.com/pegerto/mdakit_sasa/blob/main/AUTHORS.md

maintainers:
- pegerto

description:
This MDAKit allows for the computation of Solvent Accessible Surface Area (SASA) through MDAnalysis, leveraging the essential role of FreeSASA in performing the calculation.

## List(str): a list of keywords which describe the mdakit
keywords:
- SASA
- FreeSASA
- ShrakeRupley
- LeeRichards

license: GPL-2.0-or-later
project_home: https://github.com/pegerto/mdakit_sasa/
documentation_home: https://mdakit-sasa.readthedocs.io/

documentation_type: UserGuide + API
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#------------------------------------------------------------
# Optional entries
#------------------------------------------------------------
install:
- pip install mdakit-sasa

src_install:
- pip install git+https://github.com/pegerto/mdakit_sasa@main

import_name: mdakit_sasa

python_requires: ">=3.9"
mdanalysis_requires: ">=2.0.0"
run_tests:
- pytest --pyargs mdakit_sasa

test_dependencies:
- mamba install pytest MDAnalysisTests

project_org: pegerto
development_status: Production/Stable

publications:
- https://zenodo.org/doi/10.5281/zenodo.10182425
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- https://f1000research.com/articles/5-189/v1

community_home: https://github.com/pegerto/mdakit_sasa/
changelog: https://github.com/pegerto/mdakit_sasa/blob/main/CHANGELOG.md
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