REOS Filter

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

Backend implementation

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

Views

Std output/error of REOS Filter

Std output/error of REOS Filter

Workflows

• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• Substructure 1KNIME Hub
• Substructure 1KNIME Hub
• Show all 9 workflows

Links

• No links available

Developers