Chemical Reactions Python Packages

aizynthfinder

A tool for retrosynthetic planning

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).

chemlib

🧪 A comprehensive chemistry library for Python.

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.

magnetstein

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

rxn-insight

Deterministic classification, naming, and analysis of chemical reactions

orderly

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

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.