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Schrödinger extension for KNIME Workbench version by Schrödinger

Converts each structure in the SD input into SMILES.

Backend implementation

canvasConvert is used to convert the SD input to SMILES output.


Include Input
All columns in the input table are included in the output
Produce unique, canonical SMILES strings
Produce unique, canonical SMILES strings.
Produce kekulized SMILES strings
Generate SMILES which have explicit double and single bonds. The use of a kekulized SMILES as a SMARTS will not work properly in most cases.
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.
Use V3000 format
Use V3000 format

Input Ports

Molecules in SD Format

Output Ports

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


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

Best Friends (Incoming)

Best Friends (Outgoing)


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