Added new dataset 0170

[f-kretschmer]

No description provided.

[github-actions]

Preprocessing Report

0170

mode	raw SMILES	standardized SMILES	Classyfire classifications	descriptors
canonical	54	54	54	54
isomeric	24	24	24	24

	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	30