Reactant Library Dialog Box
Manage Reactant Libraries Panel

Choose a reactant library from the list of available libraries. The list is constructed from the libraries in the installation and the libraries you have saved for your personal use.

To open this dialog box, choose Reactant n → Reactant Libraryin the Define Reactants step of the Reaction-Based Enumeration panel, or click the Tasks button and browse to Enumeration and Ideation → Manage Reactant Libraries to open it as an independent panel.

  • Features
  • Additional Resources

Reactant Library Dialog Box Features

Search box

Enter text in this box to filter the list of reactants in the table.

Reactants table

Lists the reactant libraries with the number of reactants in each library. Select a single library for the chosen reactant.

New button

Create a new library from structures in the Project Table or a file. Opens the Create Library from SMARTS Panel. The library is stored in your User resources directory. The table is updated to add the new library when you submit a job from this dialog box, but the library is not available and the number of reactants is zero until the job finishes.

You can also create libraries from the command line—see Creating Reagent Libraries - Best Practices.

Import button

Import a reagent file into the reactants table. Opens a file selector so you can locate the file, which can be in CSV format, compressed or uncompressed (.csv, .csv.gz, .csvgz), or in PathFinder Reactant file format (.pfx).

Export button

Export the library that is selected in the table to a file. Opens a file selector to name and save the file, which can be in CSV format, compressed or uncompressed (.csv, .csv.gz, .csvgz).

Delete button

Delete the library that is selected in the table. This action removes the library from your User resources directory. It is not available if the selected library is one of the standard libraries in the installation.

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