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.
OpenBabel
This node uses OpenBabel
for converting molecules between many different formats. You need to have the
executable available on your system, before you can use this node.
Dialog Options
- Path to babel executable
- Specify the path to the babel executable here.
- Use bundled babel executable
- If you want to use the babel executable bundled with KNIME instead of a manually installed version, check this option.
- Column with molecules
- The column in the input data table that contains the molecules.
- Molecule input format
- The input format of the molecules.
- Molecule output format
- The output format of the molecules.
- Append a new column
- Append a new column with the converted molecules instead of replacing them.
Enter the new name of the append column in the textfield.
- Optional parameters
- Optional parameters that are passed to the OpenBabel executable.
Ports
Input Ports
0 |
Input datatable with molecules |
Output Ports
0 |
Output datatable with converted molecules |
This node is contained in KNIME OpenBabel node
provided by KNIME GmbH, Konstanz, Germany.