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MolRIDE

Molsoft Nodes for KNIME Workbench version 1.0.1.0099 by Molsoft LLC

KNIME node interface to _ride script.

Options

Template File
.sdf or .ob with template molecules. Can be also provided as node input
Conformer Database
.molt database of 3D conformers. Visit http://molsoft.com/addons/conf for pre-generated databases
Envelope
Penalize atoms outside the Envelope of the template(s)
Exclude Weight
repulsion weight of the 'eXcluded volume' atoms and atoms outside envelope
Exclude Margin
Envelope penalizes positions father than vw_radius+excludeMargin
APF score cutoff
APF score cutoff (% from self score)
Max number of hits
Maximum number of hits

Input Ports

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Input Template Molecules

Output Ports

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RIDE superimposed molecules

Views

name of first view
Description of first view...

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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