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NodeNode / Manipulator

SMARTS Query

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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.

Node details

Input ports
  1. Type: Table
    Molecules
    Table that contains at least one column with CDK molecules.
  2. Type: Table
    SMARTS
    Table that contains at least one column with SMARTS queries.
Output ports
  1. Type: Table
    Matching molecules
    Table with molecules that match at least one query.
  2. Type: Table
    Non-matching molecules
    Table with molecules that do not match any of the queries.

Extension

The SMARTS Query node is part of this extension:

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