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Top 3 chemical-reactions open source projects

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

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HTML Jupyter Notebook chemical-reactions reaction-atlas reaction-fingerprints

chemlib

🧪 A comprehensive chemistry library for Python.

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python chemistry quantum-mechanics compounds periodic-table stoichiometry chemical-reactions balancing-chemical-equations pypi-package chemlib

ReactionNetworkImporters.jl

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

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julia biology chemical-kinetics differential-equations chemical-reactions gillespie-algorithm

1-3 of 3 chemical-reactions projects