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michaelwitting / RepoRT

This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based metabolomics
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proposed amendments for review #200

Open cloudcell opened 5 days ago

cloudcell commented 5 days ago

proposed amendments as per https://doi.org/10.1021/acs.analchem.1c00972

github-actions[bot] commented 5 days ago

Preprocessing Report

0260

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 569 663 662 663
isomeric 94 94 92 94
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 62
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 569

0261

mode raw SMILES standardized SMILES Classyfire classifications descriptors
canonical 107 110 110 110
isomeric 3 3 3 3
nr
entries without rt 0
entries without SMILES 0
entries flagged by QSPR-based validation 9
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 107
github-actions[bot] commented 5 days ago

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.