Technical University of Denmark
Browse
failed_indices.dat (3.59 kB)

Indices of the QM9 molecules which are not present in either of the molecular or reaction datasets.

Download (3.59 kB)
dataset
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

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

Find out more...

History

ORCID for corresponding depositor

Usage metrics

    DTU Energy

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC