Structure Filter

Filter a list of target molecules using a user-defined file containing SMILES queries and minimum and maximum number of times a query should be matched.

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.

Select a smiles/smart filter file

User supplied rule file to use. The file must be of the following format: Each line contains one SMARTS/SMILES string, followed by the minimum and maximum number of allowed counts and optional comment surrounded by double-quotes.
File can be an URL like:
knime://LOCAL/path/to/file - knime://LOCAL refers to the current workspace
knime://knime.workflow/path/to/file - knime://knime.workspace refers to the current workflow

Filter file delimiter

Delimiter used to separate each field in filter file.

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 Structure Filter

Std output/error of Structure Filter

Workflows

• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub

Links

• No links available

Developers