Python version of the amazing Reaction Mechanism Generator (RMG).

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).

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

Easy to use self-hosted reaction role Discord bot written in Python.

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).

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

Automate Open Source Governance

ARC - Automatic Rate Calculator

Performant library for thermodynamic calculations and equilibrium reactions

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

Chemistry-related Python utilities used in the RXN universe

Python program for aggregation and reaction

A parallel API crawler for the retrieval of Kyoto Encyclopedia of Genes and Genomes metabolic and genomics data.

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

A free, open-source tool for modeling chemical reaction networks in Python

A bot for creating rules and give members a role when they accept the rules

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

Discord bot that will track reactions on messages and update Google Sheets spreadsheet with corresponding information.

Django reaction system.

Filter and plot sensitivity data from CHEMKIN sensitivity spreadsheets