Molecule Writer (from MAE)

Options

Column containing input structure

Select the column in the input data table that contains the input molecules.

Column containing output file name

Select the column in the input data table that contains the output file name (optional). If this is checked, the "Write a file for each row" option is automatically checked. Also, the Basic settings are disabled since all molecules in each row are written.

Output File

When selected, the molecules are written to the specified output file. For PDB files, the "Write a file for each row" is automatically checked.

Write a file for each row

For each input row, a file is generated with a "_#row" added to the output file name (keeping the same file extension).

Overwrite existing files

If this is not checked and any output file exists, this node fails.

Write all molecules

Whether all input rows are written

Start

The start row specified if all molecules are not written.

End

Write to the last row if all input rows are not written.

Total

The number of rows written if all molecules are not written and the "End" option is not selected.

Views

Molecule Writer StdOutErr View

Std out/err of Molecule Writer

Workflows

• Add structures as Generic EntityKNIME Hub
• Binding Poses and Energies CalculationKNIME Hub
• Binding site 1KNIME Hub
• Binding site shape clusteringKNIME Hub
• Binding site shape clusteringKNIME Hub
• Show all 107 workflows

Links

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Developers