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Surface Writer

Cresset KNIME Nodes version by www.cresset-group.com

This node writes the Positive, Negative, Van der Waals and Hydrophobic surfaces for the input molecules to a directory. The surfaces can be written in ccp4, cube, insight or moe format.

This node wraps the Forge™ executable 'fsurface', which must be installed with a valid license for this node to work. If this is installed in the default location on Windows, then it should be found automatically. Otherwise, you must either set the 'Cresset Home' preference setting or the CRESSET_HOME environment variable to the base Cresset software install directory. You may also set the 'fsurface Path' preference setting or the CRESSET_FORGESURFACE_EXE environment variable to point directly at the executable itself.

For more information visit www.cresset-group.com or contact us at support@cresset-group.com.



Column containing the molecules
The column in the input datatable containing the molecules.


Assign formal charges to input molecules
If checked, the protonation states for the input molecules will be set using Cresset's charging rules. Acids will be deprotonated, primary amines protonated, etc.

Surfaces to export

If checked, the positive field surfaces will be exported.
If checked, the negative field surfaces will be exported.
Van der Waals
If checked, the Van der Waals field surfaces will be exported.
If checked, the hydrophobic field surfaces will be exported.


The file format to save the surfaces as.
The quality of the surfaces.
Overwrite Directory
If checked the output directory will be overwritten.
Selected Directory
The directory where the surfaces will be written to.

Input Ports

The molecules to write the surfaces for.


To use this node in KNIME, install Cresset KNIME Nodes from the following update site:


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