SDF Writer

This node writes SDF or Mol cells into a continuous SDF file. You may also add additional properties from columns to the SDF molecules while they are written out.

Options

Filename

The path to the output file.

Overwrite OK

If unchecked, the node refuses to execute when the output file exists (prevent unintentional overwrite).

Structure column

Select the column containing the structures that should be written to the output file here. You can select SDF, Mol or Ctab columns. For Ctab column it is mandatory to also select a title column, see below.

Use column as molecule title

If selected, the molecules' titles will be exchanged by the values in the selected column or the row ID.

Omit properties with missing values

If selected, columns that contain missing values are not inserted into the molecule as properties but rather they are omitted. Otherwise they will be inserted but with an empty value.

Add 'no structure' molecules for missing values

If selected, rows with missing molecule entries are written as molecules with no structure into the file. Otherwise missing molecules are simply ignored and not written into the file.

Insert Properties

Select the columns that should be used as properties in the output file. If the structure column is a SDF column and a property already exists in the SDF block, it will be overwritten by the values in the selected column.

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Workflows

• Create a Field QSAR model using Forge BuildCresset
• Create an Activity Atlas model using Forge BuildCresset
• RDKIT-bioisosteresNodePit Space

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