Awesome Open Source
Awesome Open Source
Combined Topics
chemistry x

The Top 1,492 Chemistry Open Source Projects

Categories > Science > Chemistry
Deepchem ⭐ 3,996
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 2total releases 473most recent commit 3 days agopypi deepchem} Downloads
Weight Loss ⭐ 3,307
Machine Learning meets ketosis: how to effectively lose weight
most recent commit a year ago
Caomei ⭐ 957
🍓CaoMei Icon - Designed for developers and creatros http://chuangzaoshi.com/icon/
most recent commit 3 years ago
Chemprop ⭐ 939
Message Passing Neural Networks for Molecule Property Prediction
total releases 10most recent commit 4 days ago
Pyscf ⭐ 815
Python module for quantum chemistry
most recent commit 3 days ago
Pythonidae ⭐ 810
Curated decibans of scientific programming resources in Python.
most recent commit a year ago
Psi4 ⭐ 750
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
most recent commit 2 days ago
Openbabel ⭐ 740
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
dependent packages 5total releases 2most recent commit 4 days ago
Awesome Python Chemistry ⭐ 733
A curated list of Python packages related to chemistry
most recent commit a month ago
Tdc ⭐ 724
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 1total releases 26most recent commit 3 days agopypi PyTDC} Downloads
Bioicons ⭐ 582
A library of free open source icons for science illustrations in biology and chemistry
most recent commit 9 months ago
Chemicalx ⭐ 555
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10most recent commit 3 months ago
Qiskit Aqua ⭐ 553
Quantum Algorithms & Applications (**DEPRECATED** since April 2021 - see readme for more info)
dependent packages 6total releases 33most recent commit a year agopypi qiskit-aqua} Downloads
Cp2k ⭐ 537
Quantum chemistry and solid state physics software package
total releases 4most recent commit 2 days ago
Quantumlibraries ⭐ 484
Q# libraries for the Quantum Development Kit
dependent packages 6total releases 122most recent commit 2 days agopypi qsharp} Downloads
Chainer Chemistry ⭐ 470
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
most recent commit 2 years ago
Awesome Cheminformatics ⭐ 456
A curated list of Cheminformatics libraries and software.
most recent commit 2 days ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 7 months ago
Dmol Book ⭐ 424
Deep learning for molecules and materials book
most recent commit 6 days ago
Thermo ⭐ 408
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 10total releases 55most recent commit 2 months agopypi thermo} Downloads
Chempy ⭐ 396
⚗ A package useful for chemistry written in Python
dependent packages 3total releases 54most recent commit 20 days agopypi chempy} Downloads
Quantum ⭐ 388
total releases 10most recent commit 3 months ago
Cdk ⭐ 386
The Chemistry Development Kit
dependent packages 6total releases 16most recent commit a day ago
Nwchem ⭐ 355
NWChem: Open Source High-Performance Computational Chemistry
most recent commit 18 hours ago
Periodum ⭐ 347
Periodum: An Interactive, Open-Source Periodic Table!
most recent commit 13 days ago
Asciimol ⭐ 312
Curses based ASCII molecule viewer for linux terminals.
total releases 9most recent commit 6 months ago
Avogadro ⭐ 283
Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
most recent commit a year ago
Avogadrolibs ⭐ 278
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
total releases 8most recent commit 8 days ago
Rmg Py ⭐ 276
Python version of the amazing Reaction Mechanism Generator (RMG).
most recent commit 20 days ago
Guacamol ⭐ 265
Benchmarks for generative chemistry
total releases 6most recent commit 5 months ago
Cclib ⭐ 257
Parsers and algorithms for computational chemistry logfiles
total releases 7most recent commit 5 days ago
Chembl_webresource_client ⭐ 252
Official Python client for accessing ChEMBL API.
most recent commit 7 months ago
Bert Loves Chemistry ⭐ 240
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
most recent commit a month ago
Psi4numpy ⭐ 239
Combining Psi4 and Numpy for education and development.
most recent commit 2 months ago
Awesome Materials Informatics ⭐ 230
Curated list of known efforts in materials informatics
most recent commit a month ago
Programmingprojects ⭐ 229
C++ Programming Tutorial in Chemistry
most recent commit 2 months ago
Recirq ⭐ 222
Research using Cirq!
most recent commit a month ago
Vaspy ⭐ 220
Manipulating VASP files with Python.
total releases 21most recent commit 6 months ago
Indigo ⭐ 217
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 3total releases 13most recent commit 2 days agopypi epam.indigo} Downloads
Kekule.js ⭐ 215
A Javascript cheminformatics toolkit.
most recent commit 16 days ago
Organ ⭐ 212
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
most recent commit a month ago
Ribbon ⭐ 208
Ribbon diagrams of proteins in #golang.
most recent commit a year ago
Tensormol ⭐ 190
Tensorflow + Molecules = TensorMol
most recent commit 5 years ago
Pubchempy ⭐ 190
Python wrapper for the PubChem PUG REST API.
dependent packages 13total releases 5most recent commit a year agopypi PubChemPy} Downloads
Moleculartransformer ⭐ 190
most recent commit 8 months ago
Geopytool ⭐ 179
An application based on Python and designed as a solution for geology related daily work.
total releases 183most recent commit 5 months ago
Stk ⭐ 174
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
dependent packages 2total releases 104most recent commit 18 days agopypi stk} Downloads
Chemlab ⭐ 173
The chemistry library you were waiting for
total releases 5most recent commit 5 years ago
Rxnmapper ⭐ 171
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe
total releases 5most recent commit 13 days ago
N2p2 ⭐ 155
n2p2 - A Neural Network Potential Package
dependent packages 1total releases 6most recent commit 3 months ago
Smiles Transformer ⭐ 154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
most recent commit 9 months ago
Moleculargraph.jl ⭐ 146
Graph-based molecule modeling toolkit for cheminformatics
most recent commit 2 months ago
Dl4moleculargraph ⭐ 146
Literature of deep learning for graphs in Chemistry and Biology
most recent commit 2 years ago
Orthopy ⭐ 145
📐 Orthogonal polynomials in all shapes and sizes.
dependent packages 3total releases 43most recent commit 8 months agopypi orthopy} Downloads
Software Development ⭐ 145
A primer on software development best practices for computational chemistry
most recent commit 2 years ago
Elements ⭐ 139
⚛⚗ A desktop App which displays the periodic table
most recent commit 7 months ago
Mendeleev ⭐ 138
A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements.
dependent packages 30total releases 33most recent commit 5 days agopypi mendeleev} Downloads
Molecular Design Toolkit ⭐ 131
Notebook-integrated tools for molecular simulation and visualization
most recent commit 5 years ago
Opem ⭐ 130
OPEM (Open Source PEM Fuel Cell Simulation Tool)
total releases 13most recent commit 5 days ago
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 2 years ago
Qcengine ⭐ 126
Quantum chemistry program executor and IO standardizer (QCSchema).
dependent packages 3total releases 31most recent commit 4 days ago
Lightdock ⭐ 125
Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm
most recent commit 3 months ago
Avogadroapp ⭐ 122
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
most recent commit 3 days ago
Cando ⭐ 120
Cando chemistry language
most recent commit 6 days ago
Chemfiles ⭐ 120
Library for reading and writing chemistry files
dependent packages 2total releases 4most recent commit 2 months ago
Cloud Pipeline ⭐ 118
Cloud agnostic genomics analysis, scientific computation and storage platform
most recent commit 2 days ago
Senpai ⭐ 117
Molecular dynamics simulation software
most recent commit 5 months ago
Periodic Table ⭐ 117
Periodic elements data
dependent packages 6total releases 8most recent commit 4 years agonpm periodic-table} Downloads
Packmol ⭐ 116
Packmol - Initial configurations for molecular dynamics simulations
most recent commit 8 days ago
Qcelemental ⭐ 115
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 7total releases 41most recent commit a month agopypi qcelemental} Downloads
Ord Data ⭐ 113
Official data repository for the Open Reaction Database
most recent commit 3 days ago
Basis_set_exchange ⭐ 113
A repository for quantum chemistry basis sets
dependent packages 5total releases 40most recent commit 3 months agopypi basis-set-exchange} Downloads
Chemdataextractor ⭐ 112
Automatically extract chemical information from scientific documents
dependent packages 2total releases 8most recent commit 5 years agopypi ChemDataExtractor} Downloads
Mdgrad ⭐ 108
Pytorch differentiable molecular dynamics
most recent commit 3 months ago
Molpal ⭐ 106
active learning for accelerated high-throughput virtual screening
most recent commit 13 days ago
Scaffoldgraph ⭐ 105
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
total releases 8most recent commit 10 months ago
Rxn4chemistry ⭐ 105
Python wrapper for the IBM RXN for Chemistry API
total releases 24most recent commit 12 days ago
Chemgan Challenge ⭐ 104
Code for the paper: Benhenda, M. 2017. ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.
most recent commit 10 months ago
Pyquante2 ⭐ 102
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
most recent commit 3 years ago
Ampl ⭐ 101
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
most recent commit 19 days ago
Global Chem ⭐ 100
A General Public Dictionary of Common Chemical Names to SMILES
total releases 135most recent commit 5 days ago
Chemics ⭐ 100
A Python package for chemical reactor engineering
most recent commit a month ago
Periodic Table ⭐ 96
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
most recent commit 2 months ago
Chanim ⭐ 96
Animation engine for explanatory chemistry videos
most recent commit 12 days ago
Scicompforchemists ⭐ 92
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.
most recent commit a month ago
Fermi.jl ⭐ 92
Fermi quantum chemistry program
most recent commit 4 months ago
Dwsim5 ⭐ 91
DWSIM - Open Source Chemical Process Simulator (5.x series)
most recent commit 3 years ago
Panel Chemistry ⭐ 91
🧪📈 🐍. 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.
most recent commit 2 months ago
Pyrolite ⭐ 90
A set of tools for getting the most from your geochemical data.
dependent packages 1total releases 44most recent commit 14 days agopypi pyrolite} Downloads
Organic ⭐ 89
Code repo for optimizing distributions of molecules.
most recent commit 4 years ago
Periodictable.jl ⭐ 86
Periodic Table for Julians! 🔥
most recent commit a month ago
Chemspipy ⭐ 85
Python wrapper for the ChemSpider API
total releases 7most recent commit 4 years ago
Mlearn ⭐ 83
Benchmark Suite for Machine Learning Interatomic Potentials for Materials
most recent commit 9 months ago
Spring Data Hazelcast ⭐ 80
Hazelcast Spring Data integration Project http://projects.spring.io/spring-data/
most recent commit 14 days ago
Copasi ⭐ 77
COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.
most recent commit 2 months ago
Chemistry Css ⭐ 77
A chemistry CSS library for creating Chemical Structures and Equations with just HTML.
most recent commit 7 years ago
Rmg Database ⭐ 74
The database of chemical parameters used with Reaction Mechanism Generator
most recent commit a month ago
Pyabel ⭐ 74
A python package for Abel and inverse Abel transforms
dependent packages 3total releases 14most recent commit 15 days agopypi PyAbel} Downloads
Quick ⭐ 73
QUICK: A GPU-enabled ab intio quantum chemistry software package
most recent commit 3 days ago
Summit ⭐ 72
Optimising chemical reactions using machine learning
total releases 11most recent commit 2 days ago
1-100 of 1,492 projects
Categories
Advertising 📦 8
All Projects
Application Programming Interfaces 📦 107
Applications 📦 174
Artificial Intelligence 📦 69
Blockchain 📦 66
Build Tools 📦 105
Cloud Computing 📦 68
Code Quality 📦 24
Collaboration 📦 27
Command Line Interface 📦 38
Community 📦 79
Companies 📦 60
Compilers 📦 59
Computer Science 📦 73
Configuration Management 📦 37
Content Management 📦 153
Control Flow 📦 187
Data Formats 📦 72
Data Processing 📦 249
Data Storage 📦 116
Economics 📦 56
Frameworks 📦 178
Games 📦 110
Graphics 📦 92
Hardware 📦 137
Integrated Development Environments 📦 43
Learning Resources 📦 139
Legal 📦 24
Libraries 📦 117
Lists Of Projects 📦 19
Machine Learning 📦 313
Mapping 📦 57
Marketing 📦 15
Mathematics 📦 54
Media 📦 214
Messaging 📦 96
Networking 📦 292
Operating Systems 📦 71
Operations 📦 114
Package Managers 📦 50
Programming Languages 📦 173
Runtime Environments 📦 90
Science 📦 42
Security 📦 343
Social Media 📦 23
Software Architecture 📦 65
Software Development 📦 60
Software Performance 📦 53
Software Quality 📦 115
Text Editors 📦 40
Text Processing 📦 118
User Interface 📦 291
User Interface Components 📦 440
Version Control 📦 26
Virtualization 📦 63
Web Browsers 📦 35
Web Servers 📦 23
Web User Interface 📦 167
Top Programming Languages
Javascript  (1,118,155)
Python  (863,562)
Java  (403,872)
Php  (293,282)
Typescript  (283,207)
C Plus Plus  (251,932)
Ruby  (223,273)
C  (189,870)
Shell  (178,876)
C Sharp  (173,761)
Golang  (167,817)
Swift  (67,809)
Rust  (65,148)
R  (60,980)
Dart  (58,968)
Objective C  (57,046)
Kotlin  (51,248)
Lua  (37,084)
Matlab  (32,369)
Perl  (30,722)
Language  (29,923)
Scala  (29,137)
Haskell  (20,775)
Powershell  (19,976)
Clojure  (19,416)
Bash  (19,028)
Coffeescript  (17,172)
Elixir  (17,172)
Assembly  (15,230)
Julia  (13,658)
Processing  (13,292)
Emacs Lisp  (10,686)
Basic  (10,684)
Flow  (10,513)
Solidity  (9,559)
Erlang  (9,095)
Groovy  (8,516)
Scheme  (8,427)
Ocaml  (6,878)
Pascal  (6,701)
Hack  (6,542)
Lisp  (6,347)
Fortran  (5,738)
Elm  (5,543)
Common Lisp  (5,427)
Dlang  (4,780)
Shell Script  (4,768)
Visual Basic  (4,516)
Python Library  (4,497)
Crystal  (4,421)
Privacy | About | Terms | Follow Us On Twitter | Top Projects

Downloads, Dependent Repos, Dependent Packages, Total Releases, Latest Releases data powered by Libraries.io.

Copyright 2018-2022 Awesome Open Source.  All rights reserved.