SMILES Writer

The SMILES Writer node saves molecules in Daylight SMILES-format to files.

Options

Settings

Output Filename

Path to the output SMILES-file.

Structure column

Column from the input table to be treated as molecule structure.
(Default: First column with a supported molecule structure type)

Use column as molecule title

Column from the input table to be used as molecule name in the output table.
(Default: "Name" or "Drug Name" depending on the input table. "Row ID" if no such column is available.)

Append to existing file

If checked, the specified file is not overwritten. Instead, the output will be appended.
(Default: false)

Write canonical SMILES

If checked, a canonical SMILES representation will be generated.
(Default: false)

Include stereo information

If checked, the output SMILES representation will include stereo-chemistry information.
(Default: true)

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