Is it suitable for large-scale reaction networks?

Yes, it uses symbolic derivation via SymPy for performance and can interface with native C++ or Fortran solvers for computationally demanding reaction systems.

Can I use it to model enzyme kinetics?

Absolutely. You can define Michaelis-Menten or other complex enzyme reaction systems and automatically generate the underlying ODEs for numerical simulation.

Can ChemPy balance complex redox reactions?

Yes, ChemPy includes a powerful stoichiometry solver that can handle complex redox and ionic reactions automatically based on reactant and product sets.

Does it support unit conversions for chemical rates?

Yes, ChemPy integrates with unit libraries to ensure dimensional correctness in kinetic and thermodynamic calculations, preventing common errors in time scales or concentrations.

How does it handle ionic strength in solutions?

It includes utilities for calculating ionic strength and determining activity coefficients using models like Debye-Hückel or the Davies equation, which is critical for analytical chemistry.

ChemPy Chemistry Simulation

Name: ChemPy Chemistry Simulation
Author: tondevrel

bytondevrel

•

Data Science & ML

Simplifies physical and analytical chemistry tasks by automating chemical equation balancing, kinetic modeling, and equilibrium calculations.

ChemPy is a comprehensive toolkit designed for scientists and developers working with chemical entities and reactions. It bridges the gap between chemical notation and mathematical modeling, allowing users to automatically balance complex redox reactions, simulate chemical kinetics via ODE solvers, and calculate species distribution in equilibria such as pH buffering. With built-in support for physical constants, unit handling, and ionic strength models, it provides a robust framework for everything from simple stoichiometry to advanced atmospheric or enzymatic modeling.

Key Features

01Integrated physical constants and unit handling for dimensional correctness

02Equilibrium and speciation calculations for pH and buffer systems

031 GitHub stars

04Chemical kinetics simulation using symbolic ODE derivation and integration

05Automatic balancing of complex redox and ionic chemical equations

06Substance property management including molar mass and ionic charge

Use Cases

01Calculating precise pH and species distribution for analytical chemistry buffers

02Automating stoichiometry and molar mass calculations for high-volume chemical data

03Simulating concentration changes over time in complex reaction networks

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add tondevrel/scientific-agent-skills chempy

For use in Claude.ai and ChatGPT

Download Skill