RDKit Matched Molecular Pair

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.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

97ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "smiles_a": {
      "description": "SMILES of compound A (reference/starting compound). Example: 'CC(=O)Nc1ccc(O)cc1' (paracetamol).",
      "type": "string"
    },
    "smiles_b": {
      "description": "SMILES of compound B (analog/modified compound). Example: 'CC(=O)Nc1ccc(F)cc1' (fluorine analog of paracetamol).",
      "type": "string"
    }
  },
  "required": [
    "smiles_a",
    "smiles_b"
  ],
  "type": "object"
}

Examples (1)

{
  "smiles_a": "",
  "smiles_b": ""
}

Identifiers

Catalog ID

tu_RDKit_matched_molecular_pair

Tool name

RDKit_matched_molecular_pair

Added

2026-04-30 22:47Z

Tags

tooluniverse