Technical University of Denmark
failed_indices.dat (3.59 kB)
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Indices of the QM9 molecules which are not present in either of the molecular or reaction datasets.

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posted on 2022-09-08, 07:51 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

This file contains numbers that are index of the QM9 molecules. These indices are not present in either of our molecular or reaction datasets. These indices are not considered because there were problems converting the coordinates to SMILES string.  

This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986


Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

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