Reactions Python Packages

reaction-network

Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (formerly at Berkeley Lab).

cgrtools-plus

CGRs, molecules and reactions manipulation - maintained modern fork

stk

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

qrules

Rule-based particle reaction problem solver on a quantum number level

rxn-onmt-models

Training of OpenNMT-based RXN models

pysparks

Software for Polymerization and Reaction Kinetics Simulations

discord-menu

A library to create tabbed menus in Discord messages

kinetics

Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions

pkynetics

A comprehensive library for thermal analysis kinetic methods

femethods

Implementation of Finite Element Analysis

gitconsensus

Automate Open Source Governance

rxn-reaction-preprocessing

Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

gaspype

Performant library for thermodynamic calculations

django-reaction-system

Django reaction System, It can be associated with any given model.

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

rxn-metrics

Metrics for RXN models