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).

Type	Name
	Go to parent folder
	KNIME Isosteric Replacement.pdf
	WCAIR_isosteric_replacement_suggestions_table_builder
	WCAIR_isosteric_replacements
	isosteric_suggestions.table

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