Reaction Based Enumeration

Set up the reaction or reaction sequence. Three methods are available for creating the reaction sequence: PathFinder analysis, which decomposes a structure by looking for reactions to synthesize it; choice of reactions from a library of reactions; and sketching the reaction sequence in the Sketcher.

Backend implementation

Options

Column containing input

Select the column containing input structures

Output Column Structure

Choose the output columns:

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

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

Output only - Only Output structures

Settings...

On clicking "Settings" button, this node brings up the "Reaction-Based Enumeration" python panel for configuration.

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: ReactEnum
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 without a value, specify the option_name and the value as _off_ through the flow variable.

To remove an existing option with a value, specify the option_name and the value as _rm_ through the flow variable.

Views

Log output

Log output

Workflows

• Library design workshopKNIME Hub
• Library design workshopKNIME Hub
• Reaction-based enumerationKNIME Hub
• Reaction-based enumerationKNIME Hub
• Reaction-based enumerationKNIME Hub

Links

• No links available

Developers