Add dataset wq

[f-kretschmer]

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

[github-actions]

Preprocessing Report

draft_22951

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	1953	1953	1902	1953
isomeric	54	54	51	54

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	76
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	1899

[github-actions]

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.