0 ×

SMARTS Query

KNIME CDK Integration version 1.5.700.v201907251211 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)

Installation

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

KNIME 4.1
Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.