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Generate Smarts

Schrödinger extension for KNIME Workbench version 20.4.144.202011110821 by Schrödinger

Generate a SMARTS pattern for each input molecule

Backend implementation

gensmarts.py
The script gen_smarts.py is used to implement this node.

Options

Column containing input structures
Select column in the data input table containing the structures
Output Column Structure
Choose the output column structure

Input plus Output - Input columns are included in the output
Output replaces Input - The column with output structures will replace the input column selected. Other input columns will be included in the output
Output only - Only Output structures

If any input column name is same as the output, then the input column name is suffixed with "_input"

Output type Select the output type

Output column name A custom output column name can be given by checking the checkbox ON and specifying the new column name

Input Ports

Icon
Molecules in Maestro, SD, or Mol2 format

Output Ports

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SMARTS pattern

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.3

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Developers

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