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MolRIDE

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

: Input Template Molecules

Output Ports

: RIDE superimposed molecules

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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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