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MolAPFSuperimpose

Molsoft Nodes for KNIME Workbench version 1.0.1.0099 by Molsoft LLC

KNIME node interface to _chemSuper script

Options

Template File
SDF/MOL/OB file with one or more template molecules
Thoroughness
Montecarlo simulation length factor
Sample Rings
Sample flexible rings
Sample CisTrans
Sample cis/trans configuration around double bond
Report APF Score
Include APF score in the result
Multiple Poses
Include multiple poses of the same molecule
Sample Tautomers
Sample Tautomers
Sample Racemic Centers
Enables sampling of some racemic centers

Input Ports

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Input Molecules
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Template Molecules

Output Ports

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Output Molecules

Views

name of first view
Description 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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