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Account for inconsistency in naming of data fields #77

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merged 1 commit into from
Aug 7, 2023

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@peastman peastman commented Aug 3, 2023

Fixes #76. In most cases, the names of data fields use spaces between words, for example "DFT TOTAL ENERGY" or "MBIS CHARGES". But in a subset of records, the fields for bond orders use underscores between words instead: "WIBERG_LOWDIN_INDICES" and "MAYER_INDICES". This caused bond orders to be missing for some molecules. I changed the downloader script to accept either name.

I'll rerun the script and upload a new file to Zenodo as 1.1.4.

@peastman peastman merged commit e72e4bc into openmm:main Aug 7, 2023
@peastman peastman deleted the bondorders branch August 7, 2023 19:46
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Mayer and Wiberg-Lowdin bond-indices missing from some subsets
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