ClassicalGSG logP dataset
From MaRDI portal
Dataset:6694292
DOI10.5281/zenodo.4531015Zenodo4531015MaRDI QIDQ6694292FDOQ6694292
Dataset published at Zenodo repository.
Alex Dickson, Matthew J. Hirn, Nazanin Donyapour
Publication date: 19 November 2020
Copyright license: Creative Commons Attribution 4.0 International
This dataset includes small molecules which were used in our paperClassicalGSG: 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.
This page was built for dataset: ClassicalGSG logP dataset
