PubChem Integration

Compound lookup

Ask the AI to look up a compound by name, CAS number, or molecular formula. The AI queries PubChem’s database and returns matching results.

Each result shows the PubChem CID (Compound Identifier) with a clickable link to the PubChem compound page, along with the IUPAC name, SMILES, molecular formula, and molecular weight.

Disambiguation

When a search returns multiple matches — for example, searching by a common name that maps to several isomers — ChemStitch shows a disambiguation list. Each candidate displays its SMILES preview so you can identify the correct compound before loading it.

Similarity search

With a molecule on the canvas, ask the AI to find similar compounds in PubChem. The search uses 2D Tanimoto similarity — a 0–1 score comparing molecular fingerprints, where 1.0 means identical and lower values indicate decreasing structural resemblance.

Results show up to 10 similar compounds, each with a Tanimoto similarity percentage (e.g., "87% similar"), CID link, SMILES, formula, and molecular weight. Each result has its own "Load to Canvas" button.

Loading results to the canvas

Every PubChem result — whether from direct lookup or similarity search — includes a "Load to Canvas" button. Clicking it replaces the current canvas content with the selected structure, ready for further editing or AI analysis.