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Neutralizer

Schrödinger extension for KNIME Workbench version 4.6.12.201907040533 by Schrödinger

Neutralizes functional groups where possible by adding or removing protons.

Backend implementation

utilities/neutralizer
neutralizer is used to process the Maestro input and generate the Maestro output.

Options

Column containing structure
Select column in the data input table containing the structures
Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Input Ports

Input data table containing molecules in Maestro format

Output Ports

Molecules in Maestro format

Views

Std output/error of Neutralizer
Std output/error of Neutralizer

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.0
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