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
http://knime.com.
SDF Extractor
This node allows you to extract the different parts an SDF molecule is made up of - Ctab block, Molfile
block and data properties - into columns. The properties will be extracted into different columns. In order
to find out, which properties are present in the SDF structures, the node will by default scan the first 100
structures. If this is not enough to determine all properties and their types, you can enable a full scan of
the input table.
Dialog Options
- SDF column
- The column containing the SDF molecules.
- Extract properties
-
Select this, if you want to extract the data properties into different columns
- Scan whole table
-
Scans the full input table instead of the first 100 rows in order to determine the properties and their
types
- Extract Molfile block
-
Select this, if you want to extract the Molfile block into a column
- Molfile column name
- The new column's name that contains the Molfile blocks afterwards
- Extract Ctab block
- Select this, if you want to extract the Ctab block into a column
- Ctab column name
- The new column's name that contains the Ctab blocks afterwards
Ports
Input Ports
0 |
Table with the SDF molecules |
Output Ports
0 |
Table with additional columns containing the extracted parts
|
This node is contained in KNIME Chemistry Base nodes
provided by KNIME GmbH, Konstanz, Germany.