The Top 23 Chemistry Open Source Projects

Open source projects categorized as Chemistry

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Deepchem ⭐ 4,876

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dependent packages 8total releases 756most recent commit 5 months ago

Weight Loss ⭐ 3,307

Machine Learning meets ketosis: how to effectively lose weight

most recent commit 2 years ago

Chemprop ⭐ 1,405

Message Passing Neural Networks for Molecule Property Prediction

total releases 13most recent commit 5 months ago

Pyscf ⭐ 1,061

Python module for quantum chemistry

most recent commit 5 months ago

Bioicons ⭐ 1,055

A library of free open source icons for science illustrations in biology and chemistry

most recent commit 5 months ago

Awesome Python Chemistry ⭐ 971

A curated list of Python packages related to chemistry

most recent commit 6 months ago

Caomei ⭐ 957

🍓CaoMei Icon - Designed for developers and creatros http://chuangzaoshi.com/icon/

most recent commit 4 years ago

Openbabel ⭐ 927

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

dependent packages 6total releases 2most recent commit 5 months ago

Tdc ⭐ 889

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

dependent packages 4total releases 32most recent commit 6 months ago

Psi4 ⭐ 875

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

most recent commit 5 months ago

Pythonidae ⭐ 810

Curated decibans of scientific programming resources in Python.

most recent commit 3 years ago

Cp2k ⭐ 722

Quantum chemistry and solid state physics software package

total releases 4most recent commit 5 months ago

Chemicalx ⭐ 657

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

total releases 10most recent commit 9 months ago

Chainer Chemistry ⭐ 609

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

most recent commit a year ago

Qiskit Aqua ⭐ 553

Quantum Algorithms & Applications (**DEPRECATED** since April 2021 - see readme for more info)

dependent packages 6total releases 33most recent commit 3 years ago

Thermo ⭐ 517

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

dependent packages 12total releases 59most recent commit 7 months ago

Dmol Book ⭐ 507

Deep learning for molecules and materials book

most recent commit a year ago

Awesome Cheminformatics ⭐ 473

A curated list of Cheminformatics libraries and software.

most recent commit a year ago

Chempy ⭐ 466

⚗ A package useful for chemistry written in Python

dependent packages 7total releases 55most recent commit 9 months ago

Quantum ⭐ 456

total releases 13most recent commit a year ago

Cdk ⭐ 453

The Chemistry Development Kit

dependent packages 69total releases 17most recent commit 5 months ago

Openchem ⭐ 450

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

most recent commit 2 years ago

Nwchem ⭐ 442

NWChem: Open Source High-Performance Computational Chemistry

total releases 1most recent commit 5 months ago

The 10 Most Depended On Chemistry Open Source Projects

Html Integrations ⭐ 61

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

dependent packages 254total releases 45latest release November 22, 2023most recent commit 5 months ago

npm @wiris/mathtype-ckeditor5} Downloads

Cdk ⭐ 453

The Chemistry Development Kit

dependent packages 69total releases 17latest release August 21, 2023most recent commit 5 months ago

Mendeleev ⭐ 184

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

dependent packages 52total releases 41latest release December 26, 2023most recent commit 5 months ago

Pubchempy ⭐ 315

Python wrapper for the PubChem PUG REST API.

dependent packages 37total releases 5latest release April 11, 2017most recent commit a year ago

Qcelemental ⭐ 126

Periodic table, physical constants, and molecule parsing for quantum chemistry.

dependent packages 20total releases 45latest release October 26, 2023most recent commit 7 months ago

Molmass ⭐ 39

Molecular Mass Calculations. Forked from https://pypi.org/project/molmass

dependent packages 18total releases 14latest release August 31, 2023most recent commit 10 months ago

Oc Web Components ⭐ 7

Web components supporting the Open Chemistry project

dependent packages 13total releases 35latest release March 31, 2020most recent commit 2 years ago

Thermo ⭐ 517

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

dependent packages 12total releases 59latest release September 17, 2023most recent commit 7 months ago

Trivial ⭐ 31

A set of powerful development kit: JSON, task management, numerals, chemistry, etc.

dependent packages 9total releases 116latest release November 16, 2023most recent commit 7 months ago

Basis_set_exchange ⭐ 133

A repository for quantum chemistry basis sets

dependent packages 8total releases 41latest release May 16, 2023most recent commit 6 months ago

The 10 Latest Releases In Chemistry Open Source Projects

Mendeleev ⭐ 184

A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.

dependent packages 52total releases 41latest release December 26, 2023most recent commit 5 months ago

Indigo ⭐ 263

Universal cheminformatics toolkit, utilities and database search tools

dependent packages 5total releases 57latest release December 11, 2023most recent commit 5 months ago

Deepchem ⭐ 4,876

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

dependent packages 8total releases 756latest release December 08, 2023most recent commit 5 months ago

Quacc ⭐ 153

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

total releases 27latest release December 04, 2023most recent commit 2 days ago

Rustyms ⭐ 7

A rust library for parsing Pro Forma peptides and matching them against MS spectra

dependent packages 1total releases 11latest release December 01, 2023most recent commit 5 months ago

Rxn4chemistry ⭐ 147

Python wrapper for the IBM RXN for Chemistry API

dependent packages 2total releases 35latest release December 01, 2023most recent commit 7 months ago

Spectrafp ⭐ 7

A package to perform fingerprints from spectroscopy datas.

total releases 5latest release November 27, 2023most recent commit 5 months ago

Mzlib ⭐ 23

Library for mass spectrometry projects

dependent packages 2total releases 467latest release November 27, 2023most recent commit 5 months ago

Html Integrations ⭐ 61

The official JavaScript library for MathType, the leading formula editor and equation writer for the web by Wiris

dependent packages 254total releases 45latest release November 22, 2023most recent commit 5 months ago

Openchemlib ⭐ 66

Open source Java-based chemistry library

total releases 226latest release November 18, 2023most recent commit 5 months ago

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