SMILES Reader

The SMILES Reader node loads molecules from files containing SMILES-strings for subsequent processing.

Options

Settings

Input Filename

Path to the SMILES-file.

Molecule column

Name of the column in the output table that should hold the molecule structure.
(Default: Molecule)

Extract molecule name to column

Name of the column in the output table that should hold the molecule name. Subsequent LigandScout nodes work best if the default is used.
(Default: Name)

Add source location to column

If selected, the output column will contain an additional column with the input filename. This can be useful to track the origin of molecules in subsequent nodes' output tables.
(Default: false)

Keep original SMILES-string

If selected, the output column will contain a SMILES column with the original data from the input file. Otherwise the node will create a custom molecule representation.
(Default: true)

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