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
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📦 175
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