PubChem PUG REST Search by Chemical Structure

This component makes use of the NCBI PubChem PUG REST API to search for compounds in the database with a given chemical structure (provided in the SMILES format).

This component does the search in 'exact' structure mode only.

It returns, if successful, a table with the compounds found in the database (with its PubChem CID), a table with the compounds that were not found, and a visualisation option that allows the user to further explore the results - use the "Open View" (F10) to explore them.

Please note that the search operation can be slow depending on the number of rows to be processed due to the recommendation present in the PUG REST documentation that no more than 5 queries per second should be done.

Icon is based on the Material Design Icon symbols (Apache 2.0 license).

Input ports

1. Type: Table
   Structures
   Table with a column containing chemical structures in the SMILES format.

Output ports

1. Type: Table
   Results
   Table with the compounds found in the PubChem database including their PubChem CID number.
2. Type: Table
   Failed queries
   Table with the molecules which were not found in the PubChem database.

External resources

• PubChem PUG REST documentation