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).

stk

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

cgrtools-plus

CGRs, molecules and reactions manipulation - maintained modern fork

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

pyar-chem

Python program for aggregation and reaction

discord-menu

A library to create tabbed menus in Discord messages

pysparks

Software for Polymerization and Reaction Kinetics Simulations

pkynetics

A Python library for thermal analysis and reaction kinetics. Supports DSC, TGA, and dilatometry with tools for model-fitting (JMAK, Kissinger), model-free (Friedman, KAS, OFW) analysis, data processing, and visualization.

kinetics

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

django-reaction-system

Django reaction system.

rxn-reaction-preprocessing

Reaction preprocessing tools

gaspype

Performant library for thermodynamic calculations

femethods

Finite Element Methods (FEmethods) can be used to calculate the shear, moment and deflection diagrams for beams. FEmethods can solve both statically determinant and statically indeterminate beams.

gitconsensus

Automate Github Pull Requests using Reactions

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

rxn-metrics

Metrics for RXN models