Interpretable ADMET analysis with mechanistic reasoning. Maps liabilities to structural causes and biological pathways. Based on CoTox (Park 2025) and DrugR (Liu 2026).
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Standard ADMET prediction tools output scores (e.g., "hERG = 0.85") without explaining why. This skill adds mechanistic reasoning — mapping each ADMET liability to its structural cause, the biological mechanism it affects, and a suggested structural fix.
Based on:
Do NOT use this skill for:
admet-prediction instead)molecular-optimization instead)pip install rdkit-pypi numpy pandas
Generate interpretable ADMET analysis for a molecule:
python scripts/reason_admet.py --smiles "c1ccc(NC(=O)c2ccccc2Cl)cc1" --output report.json
python scripts/reason_admet.py --input compounds.csv --output liability_report.csv
Focus on specific endpoints:
python scripts/reason_admet.py --smiles "CCN1CCCC1" --endpoints hERG,DILI,CYP --output tox_report.json
| Script | Purpose | Key Outputs |
|---|---|---|
reason_admet.py | Full ADMET reasoning with structural explanations | JSON report with liabilities, causes, mechanisms, fixes |
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