Awesome Open Source
Awesome Open Source
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The Top 51 Chemistry Open Source Projects

Categories > Science > Chemistry
Psi4 ⭐ 520
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Openbabel ⭐ 487
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Chemprop ⭐ 479
Message Passing Neural Networks for Molecule Property Prediction
Chainer Chemistry ⭐ 458
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Awesome Python Chemistry ⭐ 402
A curated list of Python packages related to chemistry
Cdk ⭐ 281
The Chemistry Development Kit
Thermo ⭐ 278
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Tdc ⭐ 271
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics
Itensor ⭐ 268
A C++ library for efficient tensor network calculations
Awesome Cheminformatics ⭐ 240
A curated list of Cheminformatics libraries and software.
Chempy ⭐ 239
⚗ A package useful for chemistry written in Python
Nwchem ⭐ 223
NWChem: Open Source High-Performance Computational Chemistry
Tensormol ⭐ 219
Tensorflow + Molecules = TensorMol
Rmg Py ⭐ 195
Python version of the amazing Reaction Mechanism Generator (RMG).
Ribbon ⭐ 194
Ribbon diagrams of proteins in #golang.
Chemlab ⭐ 186
The chemistry library you were waiting for
Vaspy ⭐ 184
Manipulating VASP files with Python.
Pubchempy ⭐ 168
Python wrapper for the PubChem PUG REST API.
Avogadrolibs ⭐ 165
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Chembl_webresource_client ⭐ 160
Official Python client for accessing ChEMBL API.
Kekule.js ⭐ 153
A Javascript cheminformatics toolkit.
Chemdataextractor ⭐ 149
Automatically extract chemical information from scientific documents
Indigo ⭐ 144
Universal cheminformatics libraries, utilities and database search tools
Ase_ani ⭐ 143
ANI-1 neural net potential with python interface (ASE)
Chemozart ⭐ 142
Web-based 3D molecule editor and visualizer with molecular mechanics calculators.
Elements ⭐ 130
⚛⚗ A desktop App which displays the periodic table
Geopytool ⭐ 129
An application based on Python and designed as a solution for geology related daily work.
Molecular Design Toolkit ⭐ 122
Notebook-integrated tools for molecular simulation and visualization
Periodic Table ⭐ 119
Periodic elements data
Dwsim5 ⭐ 119
DWSIM - Open Source Chemical Process Simulator (5.x series)
Awesome Materials Informatics ⭐ 119
Curated list of known efforts in materials informatics
Apbs Pdb2pqr ⭐ 114
APBS - software for biomolecular electrostatics and solvation
Stk ⭐ 98
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Chemgan Challenge ⭐ 96
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Chemfiles ⭐ 95
Library for reading and writing chemistry files
Smiles Transformer ⭐ 82
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Qcengine ⭐ 80
Quantum chemistry program executor and IO standardizer (QCSchema).
Molvs ⭐ 76
Molecule Validation and Standardization
Orthopy ⭐ 74
Orthogonal polynomials in all shapes and sizes.
Cirpy ⭐ 55
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Mcmd ⭐ 51
Monte Carlo and Molecular Dynamics Simulation Package
Yesterday I Learned ⭐ 49
Brainfarts are caused by the rupturing of the cerebral sphincter.
Hande ⭐ 49
Open source stochastic quantum chemistry
Elemnet ⭐ 42
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Gaussium ⭐ 36
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Chemtris ⭐ 19
an interactive 3D game that teaches Chemistry in a fun way
Mrchem ⭐ 13
MultiResolution Chemistry
Chemformula ⭐ 9
typeset chemical compounds and reactions
Gitscience ⭐ 8
A curated list of science- and engineering related repositories on GitHub and in neighboring counties
Uclchem ⭐ 8
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Xopt ⭐ 5
eXternal OPTimizer
1-51 of 51 projects
Advertising 📦 10
All Projects
Application Programming Interfaces 📦 124
Applications 📦 192
Artificial Intelligence 📦 78
Blockchain 📦 73
Build Tools 📦 113
Cloud Computing 📦 80
Code Quality 📦 28
Collaboration 📦 32
Command Line Interface 📦 49
Community 📦 83
Companies 📦 60
Compilers 📦 63
Computer Science 📦 80
Configuration Management 📦 42
Content Management 📦 175
Control Flow 📦 213
Data Formats 📦 78
Data Processing 📦 276
Data Storage 📦 135
Economics 📦 64
Frameworks 📦 215
Games 📦 129
Graphics 📦 110
Hardware 📦 152
Integrated Development Environments 📦 49
Learning Resources 📦 166
Legal 📦 29
Libraries 📦 129
Lists Of Projects 📦 22
Machine Learning 📦 347
Mapping 📦 64
Marketing 📦 15
Mathematics 📦 55
Media 📦 239
Messaging 📦 98
Networking 📦 315
Operating Systems 📦 89
Operations 📦 121
Package Managers 📦 55
Programming Languages 📦 245
Runtime Environments 📦 100
Science 📦 42
Security 📦 396
Social Media 📦 27
Software Architecture 📦 72
Software Development 📦 72
Software Performance 📦 58
Software Quality 📦 133
Text Editors 📦 49
Text Processing 📦 136
User Interface 📦 330
User Interface Components 📦 514
Version Control 📦 30
Virtualization 📦 71
Web Browsers 📦 42
Web Servers 📦 26
Web User Interface 📦 210