Search 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

pysparks

Software for Polymerization and Reaction Kinetics Simulations

discord-menu

A library to create tabbed menus in Discord messages

pkynetics

A comprehensive library for thermal analysis kinetic methods

rxn-onmt-models

Training of OpenNMT-based RXN models

kinetics

Python code to run kinetic models of enzyme reactions

gitconsensus

Automate Github Pull Requests using Reactions

rxn-reaction-preprocessing

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

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.

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