Top 17 Python Chemistry Projects

Chemistry

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• chemprop

  1 1,847 9.8 Python

  Message Passing Neural Networks for Molecule Property Prediction

  

• SaaSHub

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  SaaSHub - Software Alternatives and Reviews. SaaSHub helps you find the best software and product alternatives

  

• chemicalx

  5 715 3.1 Python

  A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  

• thermo

  2 649 8.9 Python

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

• PubChemPy

  1 412 0.0 Python

  Python wrapper for the PubChem PUG REST API.

• asciiMol

  5 365 2.8 Python

  Curses based ASCII molecule viewer for terminals.

• rxnmapper

  1 296 5.5 Python

  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

  

• opem

  2 204 2.6 Python

  OPEM (Open Source PEM Fuel Cell Simulation Tool)

  

• chemics

  4 176 7.7 Python

  A Python package for chemical engineering

  

• ScaffoldGraph

  1 165 2.7 Python

  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

  

• chanim

  2 151 0.0 Python

  Animation engine for explanatory chemistry videos

• chemiscripts

  4 69 3.9 Python

  translate ASCII chemical formulas into Unicode

• chemlib

  1 58 0.0 Python

  🧪 A comprehensive chemistry library for Python.

• gopem

  2 34 2.6 Python

  GUI for OPEM library

  

• chemispy

  4 28 0.0 Python

  A library for using chemistry in your applications

• octadist

  0 15 7.3 Python

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

  

• atom-simulator

  1 7 10.0 Python

  This project allows the user to simulate the 118 known elements according to the Bohr Model.

• libRL

  1 3 2.3 Python

  A Python library for characterizing Microwave Absorption

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• developing a (limited) visual programming language

  3 projects | /r/AskProgramming | 22 Nov 2021

• 👀 Chem.py has started development 🎉 A python library for doing chemistry simulations!! It's open-source too!!!!

  3 projects | /r/Python | 24 Sep 2021
• A note from our sponsor - SaaSHub
  www.saashub.com | 15 Jan 2025

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