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SD-to-Smiles

Schrödinger extension for KNIME Workbench version 21.1.156.202102141445 by Schrödinger

Converts each structure in the SD input into SMILES.

Backend implementation

$SCHRODINGER/utilities/structconvert
structconvert is used to convert the SD input to SMILES output.

Options

Include Input
All columns in the input table are included in the output
Produce unique, canonical SMILES strings
Produce unique, canonical SMILES strings.
SD field used to overwrite the name of a molecule
Field in a SD file that can be used to overwrite the name of a molecule (usually the top line). e.g. "ID" or "library-ID" or any existing field in a SD file.

Input Ports

Icon
Molecules in SD Format

Output Ports

Icon
Molecules in Smiles format (2nd column is Molecule title)

Views

Std output/error of SD-to-Smiles
Std output/error of SD-to-Smiles

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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