3d engine implementation in DNA code!

A tool for retrosynthetic planning

Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.

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).

a unified framework for modeling chemically reactive systems

🧪 A comprehensive chemistry library for Python.

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

A graph neural network for the prediction of bond dissociation energies for molecules of any charge.

This repository contains a practical course designed for chemical engineers that want to learn how to solve exercises and program in Python. The course will cover various topics, such as basic Python syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices

A code for calculating the standard state thermodynamic properties at a given temperature and pressure.

A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction

a unified cross-architecture heterogeneous CFD solver

Book on Chemical Reactions and Dynamical Systems

Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.

Simple coupled level set with volume of fraction (sCLSVOF) solver integrated with transport of species

Python library for optimizing molecular structures and determining chemical reaction pathways.

This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"

Simple Chemical Reaction Calculator