Substructure Search

Search a list of target molecules against a set of queries, composed of either molecules or partial structures.

Backend implementation

Options

Column in first input containing query molecules

Column of query molecules.

Column in second input containing molecules

Column of target molecules.

Column in second input containing title for smiles

If the first column is Smiles, then this selects the string or integer column which represents the molecule titles.

Output Column Structure

Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Minimum number of matches that must be satisfied

Require the target molecules to match at least n queries (n>=0). By default, all the queries have to be matched.

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

Parameter flow variables

Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: CanvasSearch
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option from command line, just specify the option_name and the value as _off_ through the flow variable.

Views

Std output/error of Substructure Search

Std output/error of Substructure Search

Workflows

• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• Database preparation 1-3KNIME Hub
• MacrocyclizationKNIME Hub
• Substructure 1KNIME Hub
• Show all 10 workflows

Links

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Developers