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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
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📦 28
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📦 32
Command Line Interface
📦 49
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📦 83
Companies
📦 60
Compilers
📦 63
Computer Science
📦 80
Configuration Management
📦 42
Content Management
📦 175
Control Flow
📦 213
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📦 78
Data Processing
📦 276
Data Storage
📦 135
Economics
📦 64
Frameworks
📦 215
Games
📦 129
Graphics
📦 110
Hardware
📦 152
Integrated Development Environments
📦 49
Learning Resources
📦 166
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📦 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
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📦 42
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📦 27
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📦 72
Software Development
📦 72
Software Performance
📦 58
Software Quality
📦 133
Text Editors
📦 49
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📦 136
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📦 330
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📦 514
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📦 30
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📦 71
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📦 42
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📦 26
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📦 210