Cheminformatics
40 projects
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Kaggle MerckPython
A collection of scripts for processing Merck molecular activity challenge data from Kaggle into formats suitable for machine learning.
#libsvm#cheminformatics#kaggle
Stars10
Forks6
Last commit12 years ago
confgenHTML
A web application for generating small ligand conformers for molecular docking using RDKit.
#cheminformatics#molecular-docking#rdkit
Stars7
Forks0
Last commit7 months ago
eiRR
Accelerated structure similarity searching for large small molecule datasets using embedding and indexing.
#cheminformatics#embedding#r-package
Stars4
Forks0
Last commit1 year ago
Kekule widgetTypeScript
A Jupyter widget for Common Lisp that provides molecular diagram visualization and editing using the kekule.js library.
#scientific-computing#cheminformatics#notebook-tools
Stars2
Forks0
Last commit3 years ago
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