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MAE-to-Smiles

Schrödinger extension for KNIME Workbench version 21.2.117.202105180027 by Schrödinger

Convert Maestro format to canonicalized(unique) SMILES

Backend implementation
$SCHRODINGER/utilities/structconvert

Options

Column containing input
Choose the input column
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Input Ports

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Input data table containing Molecules in Maestro format

Output Ports

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Output data table containing input molecules in SMILES format (and input columns if 'Include input' is selected)

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

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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