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MolStandardize

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

: Input Molecules

Output Ports

: Output Molecules

Popular Predecessors

Popular Successors

Views

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Workflows

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Developers

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Installation

To use this node in KNIME, install the extension Molsoft Knime Nodes from the below update site following our NodePit Product and Node Installation Guide:

v4.5

Plugin provider: Molsoft LLC

Plugin version: 1.0.2.25

On NodePit since: 2021-12-06

Last update: 2022-04-19

KNIME versions: From v3.6 to v4.5

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