Molfile Reader

This node reads Molfiles (*.mol) from a directory and creates a row for each file. The row ID is either taken from the file name or extracted from the molecule itself. The node can also read gzipped files ending with *.mol.gz.

Options

Directory

The directory in which the Molfiles are

Use molecule name as row ID

If selected, the row ID will be the same as the molecules' titles. You have to ensure, that the titles are unique, otherwise the node will fail. If unchecked, the row ID is extracted from the file names (the part before the file type suffix).

Extract molecule name

If selected, the molecules' names are put into a column called 'Molecule name' in the output table. This option can be used together with the previous one.

Output column name

Enter the name of the column containing the molecules in the output table.

Views

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Workflows

• 02 CCDC CSD Substructure SearchKNIME Hub
• 03 CCDC CSD Similarity SearchKNIME Hub
• CCDC Load MOL filesKNIME Hub
• GGP2105_2Dto3DKNIME Hub
• Node Workbench nodesKNIME Hub
• Show all 8 workflows

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