/tools/Molecules_Dataset_Collection

Molecules_Dataset_Collection

GLambard/Molecules_Dataset_Collection

115 stars31 forksAdded February 4, 2026
summary

Molecules_Dataset_Collection is a curated collection of datasets containing molecular structures and their associated physicochemical properties. It aims to facilitate the validation of machine learning models for predicting molecular properties, making it a valuable resource for researchers in computational chemistry and machine learning.

description

Collection of data sets of molecules for a validation of properties inference

topics

datasetmoleculepropertiessmilesmachine-learningclassificationinferencerdkitmoleculenet

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