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REOS Filter

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

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

Output Ports

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

Views

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

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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