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SDF Inserter

KNIME Chemistry Base nodes version 3.7.0.v201808081048 by KNIME AG, Zurich, Switzerland

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.

Input Ports

Table with SDF, Mol or Ctab structures

Output Ports

SDF molecules with properties

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Update Site

To use this node in KNIME, install KNIME Chemistry Base nodes from the following update site:

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