RDKit Matched Molecular Pair
Find the Matched Molecular Pair (MMP) transformation between two SMILES compounds using the Hussain-Rea single-cut fragmentation algorithm (rdMMPA). Identifies the maximal common core scaffold and the side-chain substituents that differ between compound A and compound B. Returns: common core SMILES, side-chain A, side-chain B, transformation string (sidechain_A → sidechain_B), Tanimoto similarity (Morgan r=2), and property deltas (ΔMW, ΔcLogP, ΔHBD, ΔHBA, ΔTPSA). Essential for SAR analysis: und…
Overview
Find the Matched Molecular Pair (MMP) transformation between two SMILES compounds using the Hussain-Rea single-cut fragmentation algorithm (rdMMPA). Identifies the maximal common core scaffold and the side-chain substituents that differ between compound A and compound B. Returns: common core SMILES, side-chain A, side-chain B, transformation string (sidechain_A → sidechain_B), Tanimoto similarity (Morgan r=2), and property deltas (ΔMW, ΔcLogP, ΔHBD, ΔHBA, ΔTPSA). Essential for SAR analysis: understand what structural change caused a property improvement or potency shift.
Schema
JSON Schema the agent (or your API call) must match.
Examples (1)
Default RDKit Matched Molecular Pair call
Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_RDKit_matched_molecular_pair
- Tool name
- RDKit_matched_molecular_pair
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse