Similarity & Substructure
Fingerprint similarity, maximum common substructure (MCS) and SMARTS substructure search, computed in your browser with RDKit.
Examples:
| Fingerprint | Tanimoto | Dice | Bits on (A / B / shared) |
|---|
Maximum common substructure
Atoms highlighted in the structures above belong to the MCS. Fraction = MCS heavy atoms ÷ molecule heavy atoms.
Examples:
Enter a reference molecule and a library. Each library molecule is ranked by Tanimoto similarity to the reference; thumbnails show the hits.
Reference
Examples:
Molecules containing the query are listed with the matching atoms highlighted. SMARTS lets you express patterns such as
[OX2H] (hydroxyl) or [$(C(=O)O)]; plain SMILES works too.