Add dataset dataset_67

[michaelwitting]

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

[github-actions]

Preprocessing Report

draft_01362

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	184	246	245	246
isomeric	246	246	245	246

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	14
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

[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.

[FangYuan717]

Dataset name: ROASMI_67

[github-actions]

final IDs have been assigned to submitted datasets: draft_01362 -> 0414
This Pull Request can now be merged!