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

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Molecules in SD Format

Output Ports

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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

Further Links

Developers

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