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REOS Filter

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Filter and eliminate non-drug-like molecules using standard REOS (Rapid Elimination of Swill) rules.

Backend implementation

utilities/canvasSearch
canvasSearch is used to implement this node.

Options

Column in first input containing molecules
Column of target molecules.
Column in first input containing title for smiles
If the first column is Smiles, then this selects the string or integer column which represents the molecule titles.
Maximum number of violations allowed
Maximum number of violations allowed for the rules. By default, this is set to 0.
Output type that contains matches
Type of the first output: Smiles (default), Maestro, or Sd
Output type that contains non-matches
Type of the second output: Smiles (default), Maestro, or Sd

Input Ports

Icon
Target molecules in Smiles (default), Maestro, or Sd format

Output Ports

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Target molecules that passed the filter in Smiles (default), Maestro, or Sd format
Icon
Target molecules filtered out in Smiles (default), Maestro, or Sd format

Views

Std output/error of REOS Filter
Std output/error of REOS Filter

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2
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Developers

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