RDKit Pharmacophore Features
Extract pharmacophore feature centers from a SMILES string using RDKit SMARTS matching. Identifies and counts 6 pharmacophore feature types: HBD (hydrogen bond donors), HBA (hydrogen bond acceptors), Aromatic (aromatic atoms), Hydrophobic (hydrophobic atoms), PosIonizable (positively ionizable groups like amines), NegIonizable (negatively ionizable groups like carboxylates). Optionally generates 3D feature center coordinates using MMFF conformer optimization. Use to characterize compound bindin…
Overview
Extract pharmacophore feature centers from a SMILES string using RDKit SMARTS matching. Identifies and counts 6 pharmacophore feature types: HBD (hydrogen bond donors), HBA (hydrogen bond acceptors), Aromatic (aromatic atoms), Hydrophobic (hydrophobic atoms), PosIonizable (positively ionizable groups like amines), NegIonizable (negatively ionizable groups like carboxylates). Optionally generates 3D feature center coordinates using MMFF conformer optimization. Use to characterize compound binding hypotheses, compare pharmacophore profiles between hits, or guide scaffold decoration in drug design.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default RDKit Pharmacophore Features call
Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_RDKit_pharmacophore_features
- Tool name
- RDKit_pharmacophore_features
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse