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.

Views

Std output/error of SD-to-Smiles

Std output/error of SD-to-Smiles

Workflows

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Links

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Developers