Fingerprint one reaction SMILES or a batch from a retrosynthetic route, then search the reference index for the most similar known reactions.

You want to turn a reaction into a fingerprint vector, or find known reactions similar to one you have. This runs both paths in a few steps: submit reaction SMILES, review the fingerprint, or run a similarity search against the reference index.

RXNFP quickstart

This guide covers fingerprinting a single reaction, batch-fingerprinting reactions from a retrosynthetic route, and searching for similar known reactions.

Workflow 1: Fingerprint a single reaction

Submit the reaction

Navigate to Tools > RXNFP in .bloom*, or ask Ivy:

Generate an RXNFP fingerprint for: CC(=O)Cl.OCC>>CC(=O)OCC

Review the fingerprint

The result includes the 256-dimensional vector, plus is_valid and any per-reaction error. In the canvas card, a compact visualization shows the fingerprint as a heatmap strip.

Workflow 2: Batch fingerprint retrosynthetic steps

Submit the batch

Provide reaction SMILES from an AiZynthFinder route as an array:

{
  "reaction_smiles": [
    "c1ccc(B(O)O)cc1.c1ccc(Br)cc1>>c1ccc(-c2ccccc2)cc1",
    "CC(=O)Cl.c1ccccc1N>>CC(=O)Nc1ccccc1",
    "CC(=O)O.OCC>>CC(=O)OCC"
  ]
}

Find the 5 most similar known reactions to: CC(=O)Cl.OCC>>CC(=O)OCC

Or configure directly:

Parameter	Value
`reaction_smiles`	The query reaction
`top_k`	`5`
`min_similarity`	`0.7` (default)

Review the matches

Each match reports its cosine similarity to the query, its SMILES (when available), and its reaction name/classification (when available) from the reference index — see outputs & interpretation.

Next steps

See inputs & parameters for the full fingerprinting and similarity-search parameter list.
See outputs & interpretation for how to read similarity scores.
Use Reaction Classifier for named reaction identification instead of raw fingerprints.

RXNFP quickstart