SMARTS Query

Matches a list of molecules against a list of SMARTS patterns. Molecules that match at least one SMARTS pattern are included in the first output table. Molecules that match no SMARTS pattern are directed to the second output table. Stereochemistry is supported by default. If "Match Unique" is selected, a list column with the unique count of matches is appended. The query order is preserved.

Options

Column with molecules

Select the column that contains the molecules.

Column with SMARTS

Select the column that contains the SMARTS strings (SMARTSCell type).

Count unique

Appends a list column with unique matches.

Record match positions

Appends the matched atoms and bonds. Does not differentiate between the matches.

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Workflows

• Carbon HybridizationKNIME Hub
• Example_SMARTS_QueryKNIME Forum

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