Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
-
Updated
May 28, 2024 - Python
Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project led by @mattmcdermott (Lawrence Berkeley National Lab).
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.
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.
A Python package for representing reaction networks and simulating their behaviors
Modeling signaling networks in cancer
MASSpy mathematical simulation program via BioSimulators-compliant command-line interface and Docker container
This is a program to query and extract all the species info, inside KIDA database.
Add a description, image, and links to the reaction-network topic page so that developers can more easily learn about it.
To associate your repository with the reaction-network topic, visit your repo's landing page and select "manage topics."