Mol2 Reader

The Mol2 Reader node loads molecules from Sybyl Mol2-files for subsequent processing.

Options

Settings

Input Filename

Path to the Mol2-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)

Enable multi-conf. import

If selected, molecule entries with the same name or hashcode will be treated as conformations of the same molecule. Otherwise, each molecule will be a separate row in the output table.
(Default: true)

Molecule matching strategy

This option is only relevant if multi-conf. import is used. Sets whether conformations of the same molecule should be identified by name or by hashcode.
(Default: Compare by Hashcode)

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