UniChem Molecule Search

This KNIME component enables users to retrieve database identifiers associated with a given InChI Key for chemical compounds via the UniChem Connectivity Search Web Service. By inputting the InChI Keys of molecules, the component queries UniChem to provide a comprehensive list of IDs from various public chemical databases (e.g., ChEMBL, PubChem, DrugBank, PDBe).

The first output (port_0) contains the public IDs of the queried molecules, and the second output (port_1) contains information about the data sources currently queried in UniChem.

The Connectivity Search retrieves:

1. Compounds perfectly matching the query molecule
2. Compounds matching a component of the query molecule (if it’s a multi-component substance)
3. Components of multi-component substances matched by the query molecule
4. Components of multi-component substances matched by a component of the query molecule (if it’s a multi-component substance)
5. Isotopic variants of the query molecule
6. Simple tautomeric variants of the query molecule
7. Stereoisomeric variants of the query molecule
8. Charge and protonation-state variants of the query molecule

Users can selectively retrieve specific options by connecting the UniChem Molecule Variant Selection component to the first output of this component.

The full documentation of UniChem Connectivity Search is reported here: https://chembl.gitbook.io/unichem/connectivity-search-documentation

Input ports

1. Type: Table
   Data table containing molecule InChI Keys
   Data table containing molecule InChI Keys

Output ports

1. Type: Table
   Molecular public IDs
   Molecular public IDs
2. Type: Table
   Data sources info
   Data sources info