The following node is available in the Open Source KNIME predictive analytics and data mining platform version 2.7.1. Discover over 1000 other nodes, as well as enterprise functionality at
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SDF Inserter
This node inserts the values from certain columns in the input table as properties into the SDF/Mol/Ctab
representation of molecules.
Dialog 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.
Ports
Input Ports
0 |
Table with SDF, Mol or Ctab structures |
Output Ports
0 |
SDF molecules with properties |
This node is contained in KNIME Chemistry Base nodes
provided by KNIME GmbH, Konstanz, Germany.