stereomolgraph
Science Score: 67.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 2 DOI reference(s) in README -
✓Academic publication links
Links to: zenodo.org -
○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (9.4%) to scientific vocabulary
Last synced: 9 months ago
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JSON representation
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Repository
Basic Info
- Host: GitHub
- Owner: maxim-papusha
- License: mit
- Language: Python
- Default Branch: main
- Size: 1.1 MB
Statistics
- Stars: 1
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 9
Created about 1 year ago
· Last pushed 10 months ago
Metadata Files
Readme
License
Citation
README.md
StereoMolGraph
Work in progress and a manuscript in preparation. More documentation and tutorials coming end of summer 2025
A lightweitht Python library for Molecules and Transition States with Stereochemistry. The object oriendet structure abstracts aways the mathematical complexety of the regirous grouptheorethical threatment of stereochemistry. Provides algorithmically fast and robust implementations of hashing based on the Weisfeiler-Leman algorithm and equality based on the VF2++ isomorphism algorithm.
Documentation
Installation
Citation
Contact
Owner
- Login: maxim-papusha
- Kind: user
- Repositories: 1
- Profile: https://github.com/maxim-papusha
Citation (CITATION.cff)
cff-version: 1.2.0 message: If you use this software, please cite it using these metadata. type: software title: StereoMolGraph abstract: Graph Library for Molecules and Transition States with Stereochemistry. version: 0.0.0b6 keywords: - reaction mechanism - chemistry - reaction network - stereochemistry - graphtheory - condensed reaction graph authors: - given-names: Maxim family-names: Papusha orcid: https://orcid.org/0009-0000-8580-4777 - given-names: Florian family-names: Solbach orcid: https://orcid.org/0000-0003-1923-3747 identifiers: - type: doi value: https://doi.org/10.5281/zenodo.16360310 # general DOI for all versions license: MIT repository-code: https://github.com/maxim-papusha/StereoMolGraph contact: - name: Maxim Papusha email: maxim.papusha@ltt.rwth-aachen.de
GitHub Events
Total
- Release event: 5
- Watch event: 1
- Delete event: 7
- Issue comment event: 2
- Push event: 236
- Pull request event: 37
- Create event: 18
Last Year
- Release event: 5
- Watch event: 1
- Delete event: 7
- Issue comment event: 2
- Push event: 236
- Pull request event: 37
- Create event: 18
Issues and Pull Requests
Last synced: 10 months ago
Packages
- Total packages: 1
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Total downloads:
- pypi 476 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 9
- Total maintainers: 2
pypi.org: stereomolgraph
A graph library for chiral molecules, reactions and transition states
- Documentation: https://stereomolgraph.readthedocs.io/
- License: MIT License
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Latest release: 0.0.0b8
published 10 months ago
Rankings
Dependent packages count: 8.9%
Average: 29.4%
Dependent repos count: 50.0%
Maintainers (2)
Last synced:
9 months ago
Dependencies
.github/workflows/pytest_coverage_comment.yaml
actions
- MishaKav/pytest-coverage-comment main composite
- actions/checkout v4 composite
- astral-sh/setup-uv v5 composite
.github/workflows/release_pypi.yaml
actions
- actions/checkout v4 composite
- astral-sh/setup-uv v5 composite
.github/workflows/run_test.yaml
actions
- actions/checkout v4 composite
- astral-sh/setup-uv v5 composite
pyproject.toml
pypi
- numpy >=1.20,<3
- rdkit >=2022.9.1,<=2025