Chemical Reactions Python Packages

aizynthfinder

A tool for retrosynthetic planning

chemlib

🧪 A comprehensive chemistry library for Python.

stereomolgraph

Python Library for graph representation of molecules and reactions with a focus on Stereochemistry

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).

magnetstein

Tools for quantitative analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

orderly

Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)

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.

navicat-mikimo

A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.

promethium-py

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