CCDC GOLD Export Results

This component exports GOLD solutions in the input table to a specified directory as MOL2 files. The export directory must exist and must be empty. The GOLD solution column must be called 'gold_soln', i.e. as named by the 'Run GOLD' component. All other columns are included as data items.

Optionally, Hermes may be started the exported solutions displayed.

Options

Start Hermes?
If this option is checked, Hermes will start and all the exported solutions will be loaded.
Export directory
This is the directory to which GOLD solutions will be exported; it must exist and be empty.%%00010

Input Ports

Icon
The input table must include a column, called 'gold_soln', which contains the GOLD docking solutions.

Output Ports

This node has no output ports

Nodes

Extensions

Links

Download

To use this component in KNIME, download it from the below URL and open it in KNIME:

Download Component
On NodePit since: 2020-08-26
Last update: 2024-05-01
Created with KNIME version: v4.1.3

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