SynKit
Graph-native reaction informatics and executable electron-flow models
SynKit is a Python toolkit for atom mapping, chemical graph transformations, reaction rules, stereochemistry, and chemical reaction networks. It also represents Lewis-labelled graphs and verifies user-supplied electron-flow mechanisms. It does not predict the kinetically or thermodynamically preferred mechanism.
Installation
Requires Python 3.11 or later.
python -m pip install synkit
See Getting Started for examples, optional dependencies, and Docker installation.
Documentation
Publications
- Lewis-labeled graphs: curly arrows and fishhooks as executable electron transfers, submitted (2026).
- SynKit: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis, Journal of Chemical Information and Modeling (2025).
Contributing
Contributions and bug reports are welcome. Create a branch from the current mainline, make a focused change, and run the repository checks before opening a pull request:
git switch -c feature/short-description
bash scripts/lint.sh
bash scripts/pytest.sh
Questions can be sent to tieu@bioinf.uni-leipzig.de.
Contributors
License
SynKit is distributed under the MIT License. See LICENSE.
Acknowledgments
This project received funding from the European Union’s Horizon Europe Doctoral Network programme under Marie Skłodowska-Curie grant agreement No. 101072930 (TACsy).
1 maintainer
Metadata
1 maintainer
Release files for synkit 1.6.3
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| File | Size | Uploaded | Provenance | Actions |
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Total release size: 2.7 MB
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