chemical-reactions
There are 8 repositories under chemical-reactions topic.
MolecularAI / aizynthfinder
A tool for retrosynthetic planning
Language:Python 725- dna-3d-engine
pallada-92 / dna-3d-engine
3d engine implementation in DNA code!
SciML / 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.
Language:Julia 500- Language:C++ 198
rxn4chemistry / 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" (http://rdcu.be/cenmd).
Language:HTML 189sustainable-processes / ORDerly
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
Language:Python 112FiammettaC / 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 syntax, data structures, solving ODEs, stoichiometry, data visualization and basic data analysis.
Language:Jupyter Notebook 71- Language:Python 65
mjwen / bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
Language:Python 64Laboratoire-de-Chemoinformatique / SynPlanner
Computer-aided synthesis planning
Language:Jupyter Notebook 40Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
Language:Python 34- Language:C++ 30
thermohub / thermofun
A code for calculating the standard state thermodynamic properties at a given temperature and pressure.
Language:C++ 29Julia Catalyst.jl importers for various reaction network file formats like BioNetGen and stoichiometry matrices
Language:Julia 27ksharindam / chemcanvas
User-friendly 2D chemical structure drawing tool
Language:Python 22pfnet-research / step-wise-chemical-synthesis-prediction
A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction
Language:Python 20theochem / gopt
Python library for optimizing molecular structures and determining chemical reaction pathways.
Language:Python 17amirtaqi / sCLSVOF_mass_transfer
Simple coupled level set with volume of fraction (sCLSVOF) solver integrated with transport of species
Language:C++ 15champsproject / chem_react_dyn
Book on Chemical Reactions and Dynamical Systems
Language:TeX 14jeffrichardchemistry / pySiRC
Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.
Language:Python 13JuntaoHuang / multiscale-chemical-reaction
This repo contains the code for the paper "Data-driven discovery of multiscale chemical reactions governed by the law of mass action"
Language:Python 10SayYoungMan / EAF_modelling
MATLAB modelling of Electric Arc Furnace under continuous operation.
Language:MATLAB 10- Chemica
Imaginatorix / Chemica
Simple Chemical Reaction Calculator
Language:Python 7 BDomzal / magnetstein
Tools for analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.
bioinformaticschemical-reactionschemicalschemistrychemoinformaticscomplex-mixturecompositioncomputational-biologycomputational-chemistrydeconvolutiondeconvolution-methodsmixture-analysisnmrnmr-spectroscopynuclear-magnetic-resonanceqnmrquantitative-analysisspectroscopic-dataspectroscopywasserstein-distanceLanguage:Jupyter Notebook 6Kinetica-jl / Kinetica.jl
Automated chemical reaction networking with long-timescale kinetic simulations in Julia
Language:Julia 6konstantinosk31 / Chemical-Reaction-Simulator
The user inserts a chemical reaction and the programme outputs n(t), C(t) (if appropriate) and U(t) plots by simulating the reaction.
Language:JavaScript 6tdinelli / OpenSMOKEpp_Interfaces
Python interface to the OpenSMOKE++ library
Language:C++ 5neo-chem-synth-wave / atom-to-atom-mapping
The chemical reaction compound atom-to-atom mapping research project.
Language:Python 4The NeoChemSynthWave: Data project.
Language:Jupyter Notebook 4angaaruriakhil / Chemical-Engineering-Toolkit
A Windows application that provides information about the chemical elements, and a conversion tool between mole and mass fractions for a mixture of up to five constituents.
Language:Python 3The computer-assisted chemical synthesis data source research project.
Language:Python 3BCurbs / chem-equation-limiting-and-excess
This project can calculate limiting and excess reactants, and theoretical outputs, given a balanced chemical equation.
Language:Python 2- aizynthfinder-seq2seq-transformer
c-vandenberg / aizynthfinder-seq2seq-transformer
Research project and literature review focused on integrating SMILES-based retrosynthesis using attention-based encoder-decoder and transformer models into AstraZeneca’s AiZynthFinder retrosynthetic planning tool.
Language:Python 2 derekharrison / TwoPhaseReactionIM
Two phase gas-liquid mass transfer and reaction. Gas travels in plug flow and liquid phase is ideally mixed.
Language:C++ 2- Language:JavaScript 2
PaulsGitHubs / Electrophysiology-Chemical-Drug-Signal-Identification
Electrophysiology Chemical Drug Signal Identification, Fentanyl data...
Language:Python 2
