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MolIcmDock

Molsoft Nodes for KNIME Workbench version 1.0.1.0099 by Molsoft LLC

KNIME node interface to _dockScan script.

Options

Docking Project
Path to the docking project TAB file. This option is disabled if MolIcmDockPrep is used as an optional second input.
Thoroughness
Montecarlo simulation length factor
Evaluate All Stack Conformations
Score All Conformations
Rigid Docking
Disable ligand variable sampling
Number of Parallel Processes
(Unix/Mac only) spawn addition docking jobs
Output Type
Choose SDF or full ICM Hit List. Note that to see the result as ICM Hit List MolView node needs to be used.

Input Ports

Icon
Input molecules
Icon
Docking project
Icon
Docking template

Output Ports

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Docked 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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