Add dataset dataset_68

[michaelwitting]

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

[github-actions[bot]]

Preprocessing Report

draft_25135

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	99	255	255	255
isomeric	156	156	156	156

	nr
entries without rt	0
entries without SMILES	0
entries flagged by QSPR-based validation	10
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

:heavy_check_mark: RTdata canonical :heavy_check_mark: RTdata isomeric :heavy_check_mark: descriptors canonical :heavy_check_mark: descriptors isomeric :heavy_check_mark: metadata file :heavy_check_mark: gradient file :heavy_check_mark: report canonical :heavy_check_mark: report isomeric

Failed isomeric classifications: reasons

	status
missing SMILES	99

[github-actions[bot]]

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]

The authors are Philippe J. Eugster, Julien Boccard, Benjamin Debrus, Lise Bréant, Jean-Luc Wolfender, Sophie Martel, Pierre-Alain Carrupt. Submitted by Fangyuan Sun.

[FangYuan717]

Dataset name: ROASMI_68

[github-actions[bot]]

final IDs have been assigned to submitted datasets: draft_25135 -> 0397 This Pull Request can now be merged!