Reaction-Based Enumeration Panel — Review Pathways Step
Review the reaction pathways found by the PathFinder analysis, and select one of the pathways for the reaction to be enumerated.
See Reaction-Based Enumeration Panel for an overview of the panel.
- Using
- Features
- Additional Resources
Using the Review Pathways Step
The main goal of this step is to choose a pathway that allows you to separate the structure into fragments which you can choose to enumerate on or to fix. For example, if you want to vary the core and keep the side groups fixed, you should choose a reaction pathway that separates the core from the side groups. The same is true if you want to vary the side groups and keep the core fixed: each side group should be a separate reactant in the reaction scheme.
Review Pathways Step Features
- Select a reaction pathway list
- Filter Options button
- Reactions table
- Show as reactions option
- More Actions option menu
- Back button
- Define Reactants button
- Select a reaction pathway list
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This list shows all the reaction pathways found in the PathFinder analysis. Select a reaction pathway to use as the reaction. When you select a pathway, its reactions are shown in the Reactions table.
- Filter Options button
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Set up rules for filtering the list of reaction pathways. Once set, the rules are applied until they are reset. Opens the Filter Pathways Dialog Box.
- Reactions / Pathway table
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Shows the reaction steps found in the analysis. By default, the fragments from the actual molecule are shown, and the table is titled Pathway. The display can be switched with the Show as reactions option.
- Show as reactions option
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Show the reactions in generic form rather than as the pathway from the analysis. The table title changes 1to reflect what is shown, between Reactions and Pathway.
- More Actions option menu
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Choose other actions to perform.
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Copy to sketcher—copy the reaction to the sketcher so you can modify it. The panel goes back to the Reaction Setup step, with New sketch selected.
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Export—export the current set of reactions (pathway) to a reactions file. Opens a file selector to name the file.
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- Back button
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Return to the Choose Reaction step.
- Define Reactants button
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Continue to the Define Reactants step to define reactants for the chosen reaction pathway.