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MolStandardize

Molsoft Nodes for KNIME Workbench version 1.0.1.0099 by Molsoft LLC

Options

Remove Salt
Removes salt molecules
Remove Hydrogen
Removes excplicitly drawn hydrogen. (some hydrogen in ring chiral certers will be kept)
Standardize Groups
Standardizes representaion for Nitro,Sulfonyl,Azide,Diazo chemical groups
Apply 2D Depiction
Applies 2D Depiction
Assign formal charges
Assigns formal charges at certain pH using Molsoft pKa model
pH
pH for charge assignment

Input Ports

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Input Molecules

Output Ports

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Output Molecules

Views

name of first view

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Molsoft Knime Nodes from the following update site:

KNIME 4.3

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Developers

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