chemical-reactions topic
Catalyst.jl
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
dna-3d-engine
3d engine implementation in DNA code!
aizynthfinder
A tool for retrosynthetic planning
reaktoro
a unified framework for modeling chemically reactive systems
rxnfp
Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (ht...
chemlib
🧪 A comprehensive chemistry library for Python.
bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
rxnrep
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
ReactionNetworkImporters.jl
Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices
Chemical-Reaction-Engineering-in-Python
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...