Neutralizer

This Node Is Deprecated — This node is kept for backwards-compatibility, but the usage in new workflows is no longer recommended. The documentation below might contain more information.

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

Popular Predecessors

Popular Successors

Views

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

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.1.135.v202402072122

On NodePit since: 2023-12-06

Last update: 2024-04-18

Tags: Deprecated

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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