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SMARTS Query

KNIME CDK Integration version 1.5.700.v201711101057 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

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.

Input Ports

Table that contains at least one column with CDK molecules.
Table that contains at least one column with SMARTS queries.

Output Ports

Table with molecules that match at least one query.
Table with molecules that do not match any of the queries.

Best Friends (Incoming)

Best Friends (Outgoing)

Update Site

To use this node in KNIME, install KNIME CDK Integration from the following update site:

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