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aizynthfinder

A tool for retrosynthetic planning

chemlib

🧪 A comprehensive chemistry library for Python.

rxnfp

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).

pyreactlab-core

PyReactLab-Core is the core foundation of the PyReactLab ecosystem, offering shared data structures and algorithms for chemical reaction representation, stoichiometry, and reaction analysis.

orderly

Extraction and cleaning of chemical reactions data from ORD

navicat-mikimo

microkinetic modeling code for homogeneous catalytic reactions

promethium-py

A Python tool for accessing a comprehensive, offline database of elements, isotopes, and chemical properties. Built for students, developers,and researchers.