RDKit Fingerprint Writer

This node writes an FPS file using fingerprints from DenseBitVector cells of an input table. If the file exists already it will not be overridden by default. The format of the FPS file is mentioned here: https://jcheminf.springeropen.com/articles/10.1186/1758-2946-5-S1-P36

Options

Output file
The location of the output file where the FPS file will be created.
Overwrite if file exists
Set this to true to allow KNIME to override an existing file.
Fingerprint column
The input column containing fingerprints (DenseBitVector cells).
Id column
The input column containing IDs that shall be written as second column into the FPS file. It is possible to use Row IDs.

Input Ports

Icon
Table containing the fingerprints.

Output Ports

This node has no output ports

Views

This node has no views

Workflows

  • No workflows found

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.