Awesome Open Source
Awesome Open Source
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The Top 25 Cheminformatics Open Source Projects

Categories > Science > Cheminformatics
Rdkit ⭐ 1,141
The official sources for the RDKit library
Scipipe ⭐ 824
Robust, flexible and resource-efficient pipelines using Go and the commandline
Openbabel ⭐ 487
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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
Awesome Cheminformatics ⭐ 240
A curated list of Cheminformatics libraries and software.
Release ⭐ 197
Deep Reinforcement Learning for de-novo Drug Design
Dgl Lifesci ⭐ 187
Python package for graph neural networks in chemistry and biology
Oddt ⭐ 183
Open Drug Discovery Toolkit
Gnina ⭐ 177
A deep learning framework for molecular docking
Pubchempy ⭐ 168
Python wrapper for the PubChem PUG REST API.
Chembl_webresource_client ⭐ 160
Official Python client for accessing ChEMBL API.
Kekule.js ⭐ 153
A Javascript cheminformatics toolkit.
Indigo ⭐ 144
Universal cheminformatics libraries, utilities and database search tools
Ase_ani ⭐ 143
ANI-1 neural net potential with python interface (ASE)
Py4chemoinformatics ⭐ 140
Python for chemoinformatics
Mol2vec ⭐ 129
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Aizynthfinder ⭐ 111
A tool for retrosynthetic planning
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.
Chemfiles ⭐ 95
Library for reading and writing chemistry files
Lstm_chem ⭐ 84
Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.
Smiles Transformer ⭐ 82
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Molvs ⭐ 76
Molecule Validation and Standardization
Cirpy ⭐ 55
Python wrapper for the NCI Chemical Identifier Resolver (CIR)
1-25 of 25 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