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Combine Canvas Fingerprints

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Combines fingerprints for distinct or overlapping sets of molecules. When a molecule appears more than once, the bit sets are combined using a logical OR. If fingerprints were created using the -scaling flag, real-valued data for duplicate molecules are averaged.

Backend implementation

utilities/canvasFPCombine
canvasFPCombine is used to implement this node.

Options

Column 1 containing input
Choose the column in the first input
Column 2 containing input
Choose the column in the second input
Input files must have the same molecule IDs in the same order
This option turns on the -strict option, where input files must have the same molecule IDs in the same order.

Input Ports

Icon
Input Fingerprint 1
Icon
Input Fingerprint 2

Output Ports

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Resulting combined Fingerprints

Views

Std output/error of Combine Fingerprints
Std output/error of Combine Fingerprints

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2
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Developers

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