Add dataset ROASMI_85

[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	960	1326	1326	1326
isomeric	1326	1326	1324	1326

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	63
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	997	1326	1326	1326
isomeric	329	329	327	329

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	66
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	997

[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 -> 0436
This Pull Request can now be merged!