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Published November 19, 2020 | Version v1
Dataset Open

ClassicalGSG logP dataset

Authors/Creators

  • 1. Michigan State University

Description

This dataset includes small molecules which were used in our paper "ClassicalGSG: Prediction of logP Using Classical Molecular Force Fields and Geometric Scattering for Graph."  It contains multiple test and training sets where each set includes mol2, CGenFF parameter (str), GAFF parameter, and logP value files of the molecules. 

Files

datasets .zip

Files (88.2 MB)

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