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Add dataset TS2 #142

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wants to merge 2 commits into from
Closed

Add dataset TS2 #142

wants to merge 2 commits into from

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

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Preprocessing Report

draft_25599

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 10 10 10 10
isomeric 7 7 7 7
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 0
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

Failed isomeric classifications: reasons

status
missing SMILES 3

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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.

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3 participants