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Add dataset dataset_82 #158

Merged
merged 5 commits into from
Oct 14, 2024
Merged

Add dataset dataset_82 #158

merged 5 commits into from
Oct 14, 2024

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michaelwitting
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This pull request adds a new dataset to the repository. Submission was performed using the WebApp

Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg and others added 2 commits October 11, 2024 14:18
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Preprocessing Report

draft_52580

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 283 584 584 584
isomeric 584 584 584 584
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 10
entry-pairs flagged by retention order-based validation (datasets with identical setups) 0
entry-pairs flagged by retention order-based validation (systematic measurements) 0

Files successfully generated

✔️ RTdata canonical
✔️ RTdata isomeric
✔️ descriptors canonical
✔️ descriptors isomeric
✔️ metadata file
✔️ gradient file
✔️ report canonical
✔️ report isomeric

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This Pull Request is in "draft" status. When all issues (if any) are addressed, the status can manually be set to "ready for review". Subsequently, the temporary dataset IDs will be replaced with the final ones; then the Pull Request can be merged.

@FangYuan717
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Dataset name: ROASMI_82

@f-kretschmer f-kretschmer marked this pull request as ready for review October 14, 2024 15:10
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final IDs have been assigned to submitted datasets: draft_52580 -> 0403
This Pull Request can now be merged!

@f-kretschmer f-kretschmer merged commit 9e6067d into master Oct 14, 2024
@f-kretschmer f-kretschmer deleted the new_data_dataset_82 branch October 14, 2024 15:13
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4 participants