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The Top 696 Chemistry Open Source Projects on Github

Categoriesย >ย Scienceย >ย Chemistry
Chemprop โญย 708
Message Passing Neural Networks for Molecule Property Prediction
Psi4 โญย 649
Open-Source Quantum Chemistry โ€“ an electronic structure package in C++ driven by Python
Openbabel โญย 577
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Awesome Python Chemistry โญย 558
A curated list of Python packages related to chemistry
Tdc โญย 521
Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development
Chainer Chemistry โญย 470
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
Awesome Cheminformatics โญย 346
A curated list of Cheminformatics libraries and software.
Thermo โญย 344
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Cdk โญย 322
The Chemistry Development Kit
Nwchem โญย 303
NWChem: Open Source High-Performance Computational Chemistry
Chempy โญย 301
โš— A package useful for chemistry written in Python
Itensor โญย 299
A C++ library for efficient tensor network calculations
Periodum โญย 276
Periodum: Tรผrkiye'nin en kapsamlฤฑ aรงฤฑk kaynak interaktif periyodik tablo projesi!
Rmg Py โญย 238
Python version of the amazing Reaction Mechanism Generator (RMG).
Chembl_webresource_client โญย 217
Official Python client for accessing ChEMBL API.
Avogadrolibs โญย 209
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Dmol Book โญย 209
Deep learning for molecules and materials book
Ribbon โญย 208
Ribbon diagrams of proteins in #golang.
Tensormol โญย 190
Tensorflow + Molecules = TensorMol
Pubchempy โญย 190
Python wrapper for the PubChem PUG REST API.
Kekule.js โญย 186
A Javascript cheminformatics toolkit.
Indigo โญย 177
Universal cheminformatics toolkit, utilities and database search tools
Chemlab โญย 173
The chemistry library you were waiting for
Awesome Materials Informatics โญย 167
Curated list of known efforts in materials informatics
Vaspy โญย 153
Manipulating VASP files with Python.
Geopytool โญย 148
An application based on Python and designed as a solution for geology related daily work.
Stk โญย 138
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Bioicons โญย 138
A library of free open source icons for science illustrations in biology and chemistry
Elements โญย 135
โš›โš— A desktop App which displays the periodic table
Molecular Design Toolkit โญย 131
Notebook-integrated tools for molecular simulation and visualization
Ase_ani โญย 126
ANI-1 neural net potential with python interface (ASE)
Periodic Table โญย 117
Periodic elements data
Orthopy โญย 113
๐Ÿ“ Orthogonal polynomials in all shapes and sizes.
Chemdataextractor โญย 112
Automatically extract chemical information from scientific documents
Apbs Pdb2pqr โญย 109
APBS - software for biomolecular electrostatics and solvation
Chemfiles โญย 107
Library for reading and writing chemistry files
Qcengine โญย 107
Quantum chemistry program executor and IO standardizer (QCSchema).
Senpai โญย 104
Molecular dynamics simulation software
Moleculargraph.jl โญย 100
Graph-based molecule modeling toolkit for cheminformatics
Scaffoldgraph โญย 100
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
Cloud Pipeline โญย 99
Cloud agnostic genomics analysis, scientific computation and storage platform
Qcelemental โญย 97
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Opem โญย 96
OPEM (Open Source PEM Fuel Cell Simulation Tool)
Avogadroapp โญย 93
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Dwsim5 โญย 91
DWSIM - Open Source Chemical Process Simulator (5.x series)
Mendeleev โญย 90
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
Chemspipy โญย 85
Python wrapper for the ChemSpider API
Chemgan Challenge โญย 85
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
Periodic Table โญย 81
Interactive Periodic Table which I made with React.js and CSS Grid. I was trying to memorize all the elements and thought, hey can I make this peculiar layout with my current CSS skills? I finally did
Lightdock โญย 79
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
Chemics โญย 79
A Python package for chemical reactor engineering
Ampl โญย 79
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Mdgrad โญย 72
Pytorch differentiable molecular dynamics
Mlearn โญย 69
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
Copasi โญย 68
COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.
Pyabel โญย 65
A python package for Abel and inverse Abel transforms
Ml4chem โญย 64
ML4Chem: Machine Learning for Chemistry and Materials
Molpal โญย 64
active learning for accelerated high-throughput virtual screening
Molecules โญย 64
chemical graph theory library for JavaScript
Pyrolite โญย 63
A set of tools for getting the most from your geochemical data.
Periodictable.jl โญย 63
Periodic Table for Julians! ๐Ÿ”ฅ
Chemicalx โญย 63
A PyTorch and TorchDrug based deep learning library for drug pair scoring.
Smiles Transformer โญย 62
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Fermi.jl โญย 61
Fermi quantum chemistry program
Atomium โญย 58
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
Panel Chemistry โญย 55
๐Ÿงช๐Ÿ“ˆ ๐Ÿ. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
Faunus โญย 55
A Framework for Metropolis Monte Carlo Simulation of Molecular Systems
Molvs โญย 55
Molecule Validation and Standardization
Cirpy โญย 54
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
Yesterday I Learned โญย 53
Brainfarts are caused by the rupturing of the cerebral sphincter.
Py4chemoinformatics โญย 53
Python for chemoinformatics
Mcmd โญย 53
Monte Carlo and Molecular Dynamics Simulation Package
Summit โญย 53
Optimising chemical reactions using machine learning
Awesome Drug Pair Scoring โญย 52
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring."
Gpusimilarity โญย 52
A Cuda/Thrust implementation of fingerprint similarity searching
Hande โญย 52
Open source stochastic quantum chemistry
Elemnet โญย 51
Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction
Heisenberg โญย 48
Chemical Structure Builder with Swift & iOS โš›๏ธ๐Ÿงช
Bayesgrad โญย 48
BayesGrad: Explaining Predictions of Graph Convolutional Networks
Chanim โญย 47
Animation engine for explanatory chemistry videos
Ani1_dataset โญย 45
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Chemcoord โญย 45
A python module for manipulating cartesian and internal coordinates.
Scicompforchemists โญย 44
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.
Graph Nvp โญย 44
GraphNVP: An Invertible Flow Model for Generating Molecular Graphs
Quick โญย 42
QUICK: A GPU-enabled ab intio quantum chemistry software package
Faerun Python โญย 40
A python module for generating interactive views of chemical spaces.
Moldqn Pytorch โญย 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
Chemistry Opencmis โญย 40
Mirror of Apache Chemistry OpenCMIS
Sparrow โญย 40
Version3 โญย 39
Version 3 of Chem4Word - A Chemistry Add-In for Microsoft Word
Aither โญย 38
Repository for an in-progress 3D, block structured, explicit/implicit, Navier-Stokes solver.
Gaussium โญย 38
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Mcmurchie Davidson โญย 38
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Atom Pwa โญย 37
Learn the basics of chemistry doing the tests and using the periodic table
Stoichiograph โญย 37
Spell words with elemental symbols from the periodic table ("He", "Cu", etc).
Psikit โญย 37
psi4+RDKit
Chromatography โญย 37
functions for chromatography and mass spectrometry data analysis
Cellpy โญย 36
extract and tweak data from electrochemical tests of cells
Molml โญย 36
A library to interface molecules and machine learning.
Qmflows โญย 34
This library tackles the construction and efficient execution of computational chemistry workflows
1-100 of 696 projects

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Software Quality ๐Ÿ“ฆย 127
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User Interface ๐Ÿ“ฆย 310
User Interface Components ๐Ÿ“ฆย 465
Version Control ๐Ÿ“ฆย 29
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