Modeling and Simulation of Multicomponent Distillation Columns

Pure python package for electrolyte equilibrium calculation

ChemFormula is a Python library for working with chemical formulas. It supports parsing formulas, generating formatted output strings, calculating molecular weights and weight distributions, and performing arithmetic operations on ChemFormula objects.

Shape-based alignment of molecules using 3D point-based representation

This is a search engine called Chemisearch, where you can search for chemical companies that sell these products. Built with HTML and SASS.

Tools for analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

Simple Chemical Reaction Calculator

Chemical Structure Generator

This is a project that scrapes PubChem data for GHS hazard codes given CAS numbers

Python class to manage, check, and sort CAS Registry Numbers.

This repository contains all the code that was used in the preparation of the original PlastChem database.

🍽️ SFPPy - Python Framework for Food Contact Compliance and Risk Assessment🍏⏩🍎

Code to convert Kansas's injection well data to a different format

Chemical Engineering Kernel provides full computational approach of thermodynamic and physical Property Packages of 400 widely used industrial chemicals

Now incorporated into openFF-build. Short code to translate set of text files from SciFinder to tables of CAS# and their names. Includes a synonym list.

Data for magnetstein paper & web application. For more info see: https://github.com/BDomzal/magnetstein.

Streamline adsorption modeling by automatically fitting theoretical adsorption models to empirical isotherm data and by training a machine learning model on adsorption isotherms from the NIST and ARPA-E databases to predict uptake as a function of pressure.

Beryllium10: a free and simple tool for creating and managing group safety data sheets

Chemical element data with json file.