Add dataset ROASMI_08

[michaelwitting]

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

[github-actions]

Preprocessing Report

draft_45277

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	16	36	36	36
isomeric	36	36	36	36

	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

[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_45277

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	19	36	36	36
isomeric	17	17	17	17

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	1
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	19

[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_45277 -> 0431
This Pull Request can now be merged!