RDKit

Pinned Repositories

conda-rdkit
Conda build recipe for the rdkit
Language:C51 11 4028
django-rdkit
Language:Python55 13 2129
homebrew-rdkit
Homebrew formula for rdkit
Language:Ruby45 10 6319
mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Language:Python223 20 5363
rdkit
The official sources for the RDKit library
Language:HTML2.8k 77 3.4k905
rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Language:Dockerfile180 4 8337
rdkit-tutorials
Tutorials to learn how to work with the RDKit
Language:Jupyter Notebook282 16 575
shape-it
Updated version of Silicos-it's shape-based alignment tool
Language:C++40 6 612
UGM_2020
Materials from the (virtual) 2020 RDKit UGM
Language:Jupyter Notebook52 13 222
UGM_2022
Materials from the 2022 UGM
Language:Jupyter Notebook45 10 014

RDKit's Repositories

rdkit/rdkit
The official sources for the RDKit library
Language:HTML2.8k 77 3.4k905
rdkit/rdkit-tutorials
Tutorials to learn how to work with the RDKit
Language:Jupyter Notebook282 16 575
rdkit/mmpdb
A package to identify matched molecular pairs and use them to predict property changes.
Language:Python223 20 5363
rdkit/rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
Language:Dockerfile180 4 8337
rdkit/django-rdkit
Language:Python55 13 2129
rdkit/UGM_2020
Materials from the (virtual) 2020 RDKit UGM
Language:Jupyter Notebook52 13 222
rdkit/conda-rdkit
Conda build recipe for the rdkit
Language:C51 11 4028
rdkit/homebrew-rdkit
Homebrew formula for rdkit
Language:Ruby45 10 6319
rdkit/UGM_2022
Materials from the 2022 UGM
Language:Jupyter Notebook45 10 014
rdkit/shape-it
Updated version of Silicos-it's shape-based alignment tool
Language:C++40 6 612
rdkit/UGM_2021
Materials from the (virtual) 2021 RDKit UGM
Language:Jupyter Notebook38 5 017
rdkit/RDKitjs-legacy
Obsolete codebase, please do not use.
Language:HTML34 11 1613
rdkit/UGM_2023
Materials from the 2023 RDKit UGM
Language:Jupyter Notebook34 4 115
rdkit/CheTo
CheTo - Chemical Topic Modeling
Language:Jupyter Notebook32 6 213
rdkit/neo4j-rdkit
Language:Java29 8 136
rdkit/PREFER
Language:Python28 7 23
rdkit/benchmarking_platform
Language:Python26 5 520
rdkit/knime-rdkit
The RDKit nodes for the KNIME Analytics Platform
Language:Java26 8 4915
rdkit/UGM_2024
13th RDKit UGM. 11-13 September in Zurich, Switzerland
Language:Jupyter Notebook25 6 212
rdkit/AutomatedSeriesClassification
Language:Jupyter Notebook22 3 37
rdkit/rdkit-structure-renderer
JavaScript package for interactive rendering of 2D chemical structures in the browser.
Language:HTML19 6 42
rdkit/mongo-rdkit
GSoC 2020 project to integrate the RDKit and MongoDb
Language:Python16 5 07
rdkit/laplaciannb
LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Naive Bayes implementation.
Language:Python121
rdkit/rdkit_containers
Containers for building and working with the RDKit
Language:Dockerfile8 5 14
rdkit/knime-lwreg
KNIME nodes for working with lwreg
Language:Python3 1 05
rdkit/rdkit-build-helpers
Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples
Language:C#1 3 23
rdkit/molecular_templates
Language:C++0 5 05
rdkit/ava-formake
Fork of the upstream repo https://github.com/rohdebe1/ava-formake.git
Language:C4 01
rdkit/rdkit_ANI_weights
3 0
rdkit/UGM_NA2025
2 01