SDF Inserter

This node inserts the values from certain columns in the input table as properties into the SDF/Mol/Ctab representation of molecules.

Options

Structure column: Select the column containing the structures into which the properties should be inserted here. You can select SDF, Mol or Ctab columns. For Ctab column it is mandatory to also select a title column, see below.
Add new column: Check this and enter a column name, if a new column with the structure and the selected properties should be added to the output table. Otherwise the selected structure column is replaced.
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.
Insert properties: Select the columns that should be used as properties in the SDF structures. 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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To use this node in KNIME, install the extension KNIME Base Chemistry Types & Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.3

A zipped version of the software site can be downloaded here.

Plugin provider: KNIME AG, Zurich, Switzerland

Plugin version: 5.3.0.v202406100952

On NodePit since: 2024-07-09

Last update: 2024-11-21

KNIME versions: Since v3.6

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