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SD-to-Smiles

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

: Molecules in SD Format

Output Ports

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

Views

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

Workflows

No workflows found

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-11-20

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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