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Space Query Generator (FTrees)

BioSolveIT FTreeQueryGen for Knime version 2.19.1.202102051628 by BioSolveIT GmbH

This node can be used to annotate query molecules for an FTrees search with similarity thresholds for individual parts of the molecules (e.g. favorite parts). It takes a molecule table and upon execution starts the FTreeQueryGen tool for setting similarity thresholds per feature tree node.

To avoid ambiguities, the row keys of the input table are used as molecule names, so in order to keep the molecule names in the output table, use the molecule names as row keys in your input table. Invalid input molecules (e.g. macrocycles) will be skipped and won't appear neither in the FTreeQueryGen tool nor in the output table.

Options

Molecule column
Name of the column containing the molecules that should be annotated. Accepted molecule formats are sdf, mol2 or smiles.
Replace source molecule column
Choose, whether the molecule input column should be replaced or appended. All other input columns will be appended.
Keep debug files and show the log after the run
This setting keeps all temporary files and opens an editor to show the output of FTreeQueryGen. This setting is useful for debugging.

Input Ports

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Queries: Input table with query molecules.

Output Ports

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Results: Annotated molecules in sdf format.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install BioSolveIT FTreeQueryGen for Knime from the following update site:

KNIME 4.3

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Developers

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