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.

Create missing folders

Select if the folders of the selected output location should be created if they do not already exist. If this option is unchecked, the node will fail if a folder does not exist.

If exists

Specify the behavior of the node in case the output file already exists.

• Fail: Will issue an error during the node's execution (to prevent unintentional overwrite).
• Overwrite: Will replace any existing file.

Fingerprint column

The input column containing fingerprints (DenseBitVector cells).

ID column

The input column containing IDs that shall be written as the second column into the FPS file. It is possible to use Row IDs.

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