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compound-curation

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engkinandatama / curated_compound_analysis

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Semi-automated pipeline for compound data curation (PubChem API) and target prediction (SwissTargetPrediction) with logging, validation, and web automation support.

bioinformatics cheminformatics python-script computational-biology open-science drug-discovery data-cleaning target-prediction selenium-automation natural-products molecular-analysis compound-curation swisstargetprediction smiles-notation
  • Updated Jul 12, 2025
  • Jupyter Notebook

SidSin0809 / lcms-curation-workbench

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Auditable desktop workflow for Progenesis QI LC–MS/MS curation: six-file reconciliation, QC-aware filtering, MS² evidence, repeated-identity resolution, chemistry/context scoring, and journal-ready exports

python-script python3 bioinformatics-pipeline metabolomics mass-spectrometry lipidomics bioinformatics-algorithms omics-data-integration scientific-software bioinformatics-tool research-software metabolomics-pipeline omics-analysis compound-identification pyside6-gui compound-curation lcms-ms reproducible-research-workflow cheminformatics-qsar-rdkit progenesis-qi
  • Updated Aug 14, 2026
  • Python

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