GitHub topics: reaction-network
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 - Size: 205 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 477 - Forks: 79
materialsproject/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).
Language: Python - Size: 73.5 MB - Last synced at: 17 days ago - Pushed at: 3 months ago - Stars: 108 - Forks: 22
Kinetica-jl/Kinetica.jl
Automated chemical reaction networking with long-timescale kinetic simulations in Julia
Language: Julia - Size: 15 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 6 - Forks: 0
biosimulators/Biosimulators_MASSpy
MASSpy mathematical simulation program via BioSimulators-compliant command-line interface and Docker container
Language: Python - Size: 3.64 MB - Last synced at: 7 days ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0
YangLab-um/BiologicalOscillations.jl
A package for researchers working with biological oscillations
Language: Julia - Size: 1.65 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 2
nvictus/Gillespie
Gillespie Stochastic Simulation Algorithm
Language: Matlab - Size: 176 KB - Last synced at: 6 days ago - Pushed at: almost 12 years ago - Stars: 14 - Forks: 2
Reaction-Space-Explorer/reac-space-exp
A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.
Language: Jupyter Notebook - Size: 87.3 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 9 - Forks: 5
Merck/ReactiveDynamics.jl
A Julia package that implements a category of reaction (transportation) network-type dynamical systems.
Language: Julia - Size: 1.32 MB - Last synced at: 10 days ago - Pushed at: about 1 year ago - Stars: 17 - Forks: 3
basf/precomplex_generator
The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) based on single-ended reaction path optimization algorithms.
Language: Python - Size: 778 KB - Last synced at: 12 months ago - Pushed at: about 1 year ago - Stars: 5 - Forks: 4
TinacciL/GreToBaPe_Cleaning
Cleaning Astrochemical Reaction network via Thermodynamics principles
Language: Jupyter Notebook - Size: 2.18 MB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
TinacciL/QueryKIDAdatabase
This is a program to query and extract all the species info, inside KIDA database.
Language: Python - Size: 29.3 KB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
emartineznunez/AutoMeKin2020
Automated discovery of reaction Mechanisms and Kinetics
Language: Shell - Size: 17.9 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2
leihuang/rxnnet
A Python package for representing reaction networks and simulating their behaviors
Language: Python - Size: 54.7 KB - Last synced at: over 1 year ago - Pushed at: almost 7 years ago - Stars: 3 - Forks: 3
espottesmith/MPcat
An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.
Language: Python - Size: 6.06 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 3
okadalabipr/cancer_modeling
Modeling signaling networks in cancer
Language: Python - Size: 1.97 MB - Last synced at: about 1 year ago - Pushed at: almost 5 years ago - Stars: 2 - Forks: 3
Cobord/OpenMarkov-PetriNet-RxnNet
Open Markov Proceses as TensorFlow objects, Petri Nets and Chemical Rxn Nets in Haskell
Language: Jupyter Notebook - Size: 1.22 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 6 - Forks: 1
Cobord/Simple-ODEs
Various ODEs
Language: Jupyter Notebook - Size: 428 KB - Last synced at: about 2 years ago - Pushed at: over 6 years ago - Stars: 2 - Forks: 0
FabienneL/BioNet-Mining
The biological network mining workflow identifies frequent structural patterns in biochemical reaction networks encoded in the Systems Biology Markup Language (SBML)
Language: Shell - Size: 4.94 MB - Last synced at: about 1 year ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0
