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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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

Battery Interface Genome - Materials Acceleration Platform

European Commission

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Novo Nordisk Foundation (SURE, NNF19OC0057822)

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