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Add dataset ROASMI_65 #192

Merged
merged 8 commits into from
Nov 18, 2024
Merged

Add dataset ROASMI_65 #192

merged 8 commits into from
Nov 18, 2024

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

Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner and others added 2 commits November 15, 2024 03:02
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Preprocessing Report

draft_45277

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 114 216 216 216
isomeric 216 216 216 216
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

✔️ RTdata canonical
✔️ RTdata isomeric
✔️ descriptors canonical
✔️ descriptors isomeric
✔️ metadata file
✔️ gradient file
✔️ report canonical
✔️ report isomeric

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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 GitHub Actions
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Preprocessing Report

draft_45277

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 114 216 216 216
isomeric 102 102 102 102
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 7
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 114

@github-actions GitHub Actions
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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.

@f-kretschmer f-kretschmer marked this pull request as ready for review November 18, 2024 14:58
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final IDs have been assigned to submitted datasets: draft_45277 -> 0431
This Pull Request can now be merged!

@f-kretschmer f-kretschmer marked this pull request as draft November 18, 2024 15:06
@f-kretschmer f-kretschmer marked this pull request as ready for review November 18, 2024 15:06
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final IDs have been assigned to submitted datasets: draft_45277 -> 0432
This Pull Request can now be merged!

@f-kretschmer f-kretschmer merged commit 111c019 into master Nov 18, 2024
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@michaelwitting @f-kretschmer @actions-user