Python Chemistry

Open-source Python projects categorized as Chemistry
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Topics: Python Physics cheminformatics physics-simulation Simulation
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Top 17 Python Chemistry Projects

  • chemprop

    Message Passing Neural Networks for Molecule Property Prediction

  • chemicalx

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

  • InfluxDB

    Power Real-Time Data Analytics at Scale. Get real-time insights from all types of time series data with InfluxDB. Ingest, query, and analyze billions of data points in real-time with unbounded cardinality.

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  • thermo

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

  • PubChemPy

    Python wrapper for the PubChem PUG REST API.

  • asciiMol

    Curses based ASCII molecule viewer for terminals.

    • Project mention: How would you work effectively with an extremely slow 56Kbps connection? | /r/linux | 2023-12-05

    Eventually I'll explore also the Mosh shell to deal with connection instabilities, but so far a disconnect would not cause any data loss, I just have to reconnect and Tmux will resume everything. Heck, I've even gone as far as visualizing molecules in 3D with ASCII MOL (https://github.com/dewberryants/asciiMol).

  • rxnmapper

    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

    OPEM (Open Source PEM Fuel Cell Simulation Tool)

  • WorkOS

    The modern identity platform for B2B SaaS. The APIs are flexible and easy-to-use, supporting authentication, user identity, and complex enterprise features like SSO and SCIM provisioning.

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  • chemics

    A Python package for chemical engineering

  • ScaffoldGraph

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

  • chanim

    Animation engine for explanatory chemistry videos

  • chemiscripts

    translate ASCII chemical formulas into Unicode

    • Project mention: -ite used as a suffix for both a demonym and mineral | /r/etymology | 2023-05-02

    I found this website that did the work for me. Not perfect though, as Reddit still confused the superscript numbers and I had to use the caret (^).

  • chemlib

    🧪 A comprehensive chemistry library for Python.

  • gopem

    GUI for OPEM library

  • chemispy

    A library for using chemistry in your applications

  • octadist

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

  • atom-simulator

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

  • libRL

    A Python library for characterizing Microwave Absorption

  • SaaSHub

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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).

Python Chemistry related posts

Index

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

Project Stars
1 chemprop 1,531
2 chemicalx 699
3 thermo 585
4 PubChemPy 357
5 asciiMol 350
6 rxnmapper 259
7 opem 185
8 chemics 160
9 ScaffoldGraph 158
10 chanim 134
11 chemiscripts 69
12 chemlib 52
13 gopem 31
14 chemispy 28
15 octadist 15
16 atom-simulator 5
17 libRL 3

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