PubChem Fast Structural Search

This component implements the Fast synchronous search engine that is part of the PubChem Power User Gateway (PUG) REST API to search for molecules in the PubChem database.

The component can search for:

• Identity (exact structure)

• 2D similarity

• 3D similarity

• Substructure

For the Similarity search modes, the user can define the minimum threshold for similarity. Default value is 95%.

Also, the user can define how many results for each structure being queried should be returned - default is 0, meaning "no limits".

The component returns two tables: one with the results, and other with the molecules which were not found in the database.

Input ports

1. Type: Table
   Molecules to search for
   Table with the molecules to be queried in the PubChem database. Requires SMILES as structural format.

Output ports

1. Type: Table
   Results
   Table with the result molecules and their PubChem CID numbers.
2. Type: Table
   Failed searches
   Table with the molecules whose correspondents were not found in the database or with other connection errors, briefly detailed in the response.

External resources

• PUG REST documentation