Add dataset test_dataset

[f-kretschmer]

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

[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.

[github-actions]

Preprocessing Report

draft_92732

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	71	71	69	71
isomeric	0	0	0	0

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	3
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	71

[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.

[github-actions]

final IDs have been assigned to submitted datasets: draft_92732 -> 0392
This Pull Request can now be merged!