Python Chemistry

Open-source Python projects categorized as Chemistry | Edit details

Top 10 Python Chemistry Projects

  • GitHub repo chemprop

    Message Passing Neural Networks for Molecule Property Prediction

    Project mention: Project Update 20201131 | | 2021-02-25

    There have been many attempts at this, the most sucessful of which is MIT's ChemProp, which we are actively working on tuning for our goals!

  • GitHub repo thermo

    Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

    Project mention: What are your favorite Python libraries? | | 2021-03-02

    fluids: Fluid dynamics ht: Heat Transfer chemicals: Chemical Data thermo: Phase Equilibrium (hasn't had a release in a while, but fairly complete)

  • Nanos

    Run Linux Software Faster and Safer than Linux with Unikernels.

  • GitHub repo opem

    OPEM (Open Source PEM Fuel Cell Simulation Tool)

    Project mention: OPEM 1.3 Released : Open Source PEM Fuel Cell Simulation Tool | | 2021-06-30
  • GitHub repo chemics

    A Python package for chemical reactor engineering

    Project mention: minimum fluidization velocity | | 2021-05-22


  • GitHub repo chanim

    Animation engine for explanatory chemistry videos

    Project mention: How to use chemfig tex package in manim or chanim | | 2021-05-30

    I want to use manim to show the reaction mechanism as there is a tex package, chemfig, for drawing molecules. I found chanim, which solves my problem at some level, but its documentation is not rich enough. I properly use it to create ChemObject but couldn't show a reaction. There exist a Reaction class but I didn't understand how to use it correctly. Even create an issue It will be a great help if anyone helps me to figure out how to use that class or solve that issue.

  • GitHub repo chemispy

    A library for using chemistry in your applications

    Project mention: 👀 has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!! | | 2021-09-24

    Pip install inctructions in readme: (Click here for readme)[]

  • GitHub repo chemlib

    🧪 A comprehensive chemistry library for Python.

    Project mention: developing a (limited) visual programming language | | 2021-11-22

    There are also more Chemistry-related libraries, like, but that's more like modeling atoms/compounds, which seems different than what you're looking for.

  • Scout APM

    Scout APM: A developer's best friend. Try free for 14-days. Scout APM uses tracing logic that ties bottlenecks to source code so you know the exact line of code causing performance issues and can get back to building a great product faster.

  • GitHub repo gopem

    GUI for OPEM library

    Project mention: Gopem 0.7 released: GUI for OPEM library | | 2021-08-18
  • GitHub repo octadist

    A tool for calculating distortion parameters in coordination complexes. (by OctaDist)

  • GitHub repo libRL

    A Python library for characterizing Microwave Absorption

    Project mention: Writing entire programs in Cython | | 2021-11-23
NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020). The latest post mention was on 2021-11-23.

Python Chemistry related posts


What are some of the best open-source Chemistry projects in Python? This list will help you:

Project Stars
1 chemprop 667
2 thermo 330
3 opem 102
4 chemics 81
5 chanim 39
6 chemispy 29
7 chemlib 19
8 gopem 17
9 octadist 11
10 libRL 2
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