A curated list of Python packages related to chemistry

1140other

last month

atomistic-simulationschemistrycomputational-chemistry

bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMI

Jupyter Notebook410mit

26 days ago

bertchemical-modellingchemical-smiles-data

⚗ A package useful for chemistry written in Python

Python537bsd-2-clause

7 months ago

chemical-formulaschemical-kineticschemical-reaction-model

Descriptor computation(chemistry) and (optional) storage for machine learning

Python220other

7 months ago

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by

C++965lgpl-3.0

last month

c-plus-pluschemistrycomputational-chemistry

Parsers and algorithms for computational chemistry logfiles

Python323bsd-3-clause

4 months ago

computational-chemistryhacktoberfestpython

The Chemistry Development Kit

Java481lgpl-2.1

4 months ago

bioinformaticsblueobeliskcheminformatics

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Sci

Python5324mit

4 months ago

biologydeep-learningdrug-discovery

Chemical 2D structure editor application/applet based on the Chemistry Developme

Java110

5 months ago

blueobeliskchemistryjava

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Python399mit

3 months ago

computational-chemistryconda-environmentconda-forge

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Rese

Python681mit

12 months ago

computational-biologycomputational-chemistrydeep-learning

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

Python636mit

2 years ago

biologychainerchemistry

Python package for graph neural networks in chemistry and biology

Python730apache-2.0

last year

bioinformaticscheminformaticsdeep-learning

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of a

C++66

last year