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MolIcmDock

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

: Input molecules
: Docking project
: Docking template

Output Ports

: Docked molecules

Views

name of first view: Description of first view...

Workflows

No workflows found

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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