Physical Chemistry Python Packages

chempy

⚗ A package useful for chemistry written in Python

pyabel

A python package for Abel and inverse Abel transforms

algebra-with-sympy

Tools for doing stepwise algebra in an on paper like manner using SymPy.

chemistrykit

See the equations of chemistry at work: a Python toolkit for learning and teaching computational chemistry across 14 domains, built on numpy/scipy

nistchempy

Unofficial Python tools for querying NIST Chemistry WebBook pages and extracting molecular-property records.

qsarmodelingpy-gui

A white-box tool for building QSAR models. Free and open-source.

ph-diagrams

A Python package to plot fractional composition diagrams and pH-log c diagrams

uncertainty-calculator

Help you get rid of the Physical Chemistry Experiment course in CCME at PKU!