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added new dataset UIUC_Carver #147

Merged
merged 5 commits into from
Apr 29, 2024
Merged

added new dataset UIUC_Carver #147

merged 5 commits into from
Apr 29, 2024

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f-kretschmer
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github-actions bot commented Apr 8, 2024

Preprocessing Report

77293

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 756 756 755 756
isomeric 391 391 385 391
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 30
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 365

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github-actions bot commented Apr 8, 2024

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 draft April 8, 2024 14:43
f-kretschmer and others added 2 commits April 29, 2024 14:20
Tasks:
  - standardize compounds: false
  - compute classyfire classes: false
  - compute descriptors: false
  - compute fingerprints: false
  - standardize metadata: false
@f-kretschmer f-kretschmer marked this pull request as ready for review April 29, 2024 12:25
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final IDs have been assigned to submitted datasets: 77293 -> 0392
This Pull Request can now be merged!

@f-kretschmer f-kretschmer merged commit 22dec5a into master Apr 29, 2024
@f-kretschmer f-kretschmer deleted the new_data_UIUC_Carver branch October 18, 2024 13:58
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2 participants