Awesome Open Source
Awesome Open Source
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The Top 57 Chemistry Open Source Projects

Categories > Science > Chemistry
Chemprop ⭐ 585
Message Passing Neural Networks for Molecule Property Prediction
Psi4 ⭐ 574
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Openbabel ⭐ 551
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Chainer Chemistry ⭐ 479
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Awesome Python Chemistry ⭐ 455
A curated list of Python packages related to chemistry
Tdc ⭐ 389
Therapeutics Data Commons: Machine Learning Foundation for Therapeutics
Thermo ⭐ 305
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Cdk ⭐ 295
The Chemistry Development Kit
Awesome Cheminformatics ⭐ 284
A curated list of Cheminformatics libraries and software.
Itensor ⭐ 278
A C++ library for efficient tensor network calculations
Chempy ⭐ 269
⚗ A package useful for chemistry written in Python
Nwchem ⭐ 265
NWChem: Open Source High-Performance Computational Chemistry
Tensormol ⭐ 234
Tensorflow + Molecules = TensorMol
Rmg Py ⭐ 220
Python version of the amazing Reaction Mechanism Generator (RMG).
Ribbon ⭐ 202
Ribbon diagrams of proteins in #golang.
Bioicons ⭐ 200
A library of free open source icons for science illustrations in biology and chemistry
Vaspy ⭐ 193
Manipulating VASP files with Python.
Chemlab ⭐ 190
The chemistry library you were waiting for
Chembl_webresource_client ⭐ 187
Official Python client for accessing ChEMBL API.
Pubchempy ⭐ 186
Python wrapper for the PubChem PUG REST API.
Avogadrolibs ⭐ 181
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Kekule.js ⭐ 173
A Javascript cheminformatics toolkit.
Chemdataextractor ⭐ 166
Automatically extract chemical information from scientific documents
Indigo ⭐ 164
Universal cheminformatics libraries, utilities and database search tools
Ase_ani ⭐ 157
ANI-1 neural net potential with python interface (ASE)
Awesome Materials Informatics ⭐ 144
Curated list of known efforts in materials informatics
Chemozart ⭐ 142
Web-based 3D molecule editor and visualizer with molecular mechanics calculators.
Geopytool ⭐ 142
An application based on Python and designed as a solution for geology related daily work.
Elements ⭐ 133
⚛⚗ A desktop App which displays the periodic table
Molecular Design Toolkit ⭐ 130
Notebook-integrated tools for molecular simulation and visualization
Dwsim5 ⭐ 129
DWSIM - Open Source Chemical Process Simulator (5.x series)
Stk ⭐ 128
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Periodic Table ⭐ 124
Periodic elements data
Apbs Pdb2pqr ⭐ 117
APBS - software for biomolecular electrostatics and solvation
Smiles Transformer ⭐ 111
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Orthopy ⭐ 106
📐 Orthogonal polynomials in all shapes and sizes.
Chemfiles ⭐ 103
Library for reading and writing chemistry files
Chemgan Challenge ⭐ 99
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Dmol Book ⭐ 99
Deep learning for molecules and materials book
Opem ⭐ 94
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Qcengine ⭐ 94
Quantum chemistry program executor and IO standardizer (QCSchema).
Qcelemental ⭐ 90
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Senpai ⭐ 89
Molecular dynamics simulation software
Molvs ⭐ 82
Molecule Validation and Standardization
Cirpy ⭐ 73
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Mcmd ⭐ 55
Monte Carlo and Molecular Dynamics Simulation Package
Hande ⭐ 53
Open source stochastic quantum chemistry
Yesterday I Learned ⭐ 52
Brainfarts are caused by the rupturing of the cerebral sphincter.
Elemnet ⭐ 51
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Scicompforchemists ⭐ 43
Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, NMRglue, SymPy, scikit-image, and scikit-learn.
Gaussium ⭐ 40
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Chemtris ⭐ 20
an interactive 3D game that teaches Chemistry in a fun way
Mrchem ⭐ 19
MultiResolution Chemistry
Uclchem ⭐ 16
UCLCHEM - A gas-grain chemical code for Astrochemistry.
Chemformula ⭐ 15
typeset chemical compounds and reactions
Gitscience ⭐ 11
A curated list of science- and engineering related repositories on GitHub and in neighboring counties
Xopt ⭐ 7
eXternal OPTimizer for quantum chemistry
1-57 of 57 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