Metadata-Version: 2.4
Name: biosim_extractor
Version: 0.0.4
Summary: Extract simulation metadata from MD output files
Keywords: molecular dynamics,parser,schema
Author-email: Jas Kalayan <jas.kalayan@stfc.ac.uk>
Maintainer-email: Jas Kalayan <jas.kalayan@stfc.ac.uk>
Requires-Python: >=3.12
Description-Content-Type: text/markdown
Classifier: Development Status :: 3 - Alpha
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: OS Independent
Classifier: Topic :: Software Development :: Libraries
License-File: LICENSE
Requires-Dist: MDAnalysis==2.10.0
Requires-Dist: biopython==1.87
Requires-Dist: rdkit>=2025.9.5
Requires-Dist: linkml==1.11.1
Requires-Dist: sphinx>=9,<10 ; extra == "docs"
Requires-Dist: nbsphinx>=0.9,<1.0 ; extra == "docs"
Requires-Dist: sphinx_rtd_theme>=3,<3.2 ; extra == "docs"
Requires-Dist: sphinx_copybutton>=0.5,<1.0 ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui>=0.2,<1.0 ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive>=0.1,<1.0 ; extra == "docs"
Requires-Dist: furo>=2025.0,<2026.0 ; extra == "docs"
Requires-Dist: markupsafe>=3.0,<4.0 ; extra == "docs"
Requires-Dist: ruff>=0.14.8 ; extra == "pre-commit"
Requires-Dist: pre-commit>=4.5,<5.0 ; extra == "pre-commit"
Requires-Dist: pylint>=4.0,<5.0 ; extra == "pre-commit"
Requires-Dist: pytest>=9.0,<10.0 ; extra == "testing"
Requires-Dist: pytest-cov>=7.0,<8.0 ; extra == "testing"
Requires-Dist: pytest-sugar>=1.1,<2.0 ; extra == "testing"
Project-URL: Documentation, https://ccpbiosim-biosim-extractor.github.io/
Project-URL: Homepage, https://github.com/CCPBioSim/biosim-extractor/
Project-URL: Repository, https://github.com/CCPBioSim/biosim-extractor.git
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: testing

biosim-extractor
================
A repository for extracting simulation data from output files produced from molecular dynamics (MD) simulations of biomolecules and validating against biosim-schem.

## Project Status

| Category       | Badges |
|----------------|--------|
| **Build**      | [![CI](https://github.com/CCPBioSim/biosim-extractor/actions/workflows/biosim_extractor_project-ci.yaml/badge.svg)](https://github.com/CCPBioSim/biosim-extractor/actions/workflows/biosim_extractor_project-ci.yaml) |
| **Documentation** | [![Docs – Status](https://app.readthedocs.org/projects/biosim-extractor/badge/?version=latest)](https://biosim-extractor.readthedocs.io/en/latest/) |
| **PyPI**       | [![PyPI - Version](https://img.shields.io/pypi/v/biosim-extractor.svg)](https://pypi.org/project/biosim-extractor/) [![PyPI - Status](https://img.shields.io/pypi/status/biosim-extractor.svg)](https://pypi.org/project/biosim-extractor/) [![PyPI - Python Version](https://img.shields.io/pypi/pyversions/biosim-extractor.svg)](https://pypi.org/project/biosim-extractor/) [![PyPI - Downloads](https://img.shields.io/pypi/dm/biosim-extractor.svg)](https://pypi.org/project/biosim-extractor/) |
| **Quality**    | [![Coverage Status](https://coveralls.io/repos/github/CCPBioSim/biosim-extractor/badge.svg?branch=main)](https://coveralls.io/github/CCPBioSim/biosim-extractor?branch=main) |

