Mol2 files used to test SwissParam 2023

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Authors

Marine Bugnon · SIB Swiss Institute of Bioinformatics

Mathilde Goullieux · SIB Swiss Institute of Bioinformatics

Ute F. Röhrig · SIB Swiss Institute of Bioinformatics

Marta A. S. Perez · SIB Swiss Institute of Bioinformatics

Antoine Daina · SIB Swiss Institute of Bioinformatics

Olivier Michielin · SIB Swiss Institute of Bioinformatics

Vincent Zoete

Abstract

Set of 5733 molecules in Mol2 format, used to test the SwissParam website, version 2023. These files were generated with Chemaxon JChem Microservices from the SMILES notation of the molecules present in the ZINC15 database world subset (https://zinc15.docking.org/substances/subsets/world/).

Topics & Keywords

Radiation Detection and Scintillator Technologies

Publication Details

Published in: Zenodo (CERN European Organization for Nuclear Research)

DOI: 10.5281/zenodo.8146301

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Mol2 files used to test SwissParam 2023

Authors

Abstract

Topics & Keywords

Publication Details