smiles-profiling
Installation
SKILL.md
SMILES Profiling
Turn one SMILES into a compact pharmacology profile.
Tool stack
| Tool | Use |
|---|---|
| SwissTargetPrediction | Predicted protein targets with probabilities |
| PubChem | Exact CID, synonyms, MW, XLogP, TPSA, HBD/HBA, rotatable bonds |
| ADMETlab 3.0 | ADMET flags, drug-likeness, toxicity sections |
| ChEMBL | Similarity hits, max phase, known mechanisms, target names |
| PK-Smart | Human and animal PK estimates (VDss, CL, t½, fu, MRT) |