Reaction Network Enumeration Profiler Panel — Descriptors Tab

Descriptors Tab Features

• Calculate descriptors option and section
  • Return descriptor job files option
  • Create output file containing only representative conformers option
    • Energy structure property text box
    • Descriptors for representative conformers options

Calculate descriptors option and section

Select this option to generate cheminformatics descriptors that can be used in a machine learning (ML) model for all output reaction workflow files.

Return descriptor job files option

Select this option to return all output files from any cheminformatics descriptor subjobs.

Create output file containing only representative conformers option

Only generate descriptors for either an average of conformers or the lowest energy conformer.

Energy structure property text box

Specify the energy property to use for Boltzmann averaging. The value must be known project table properties. For example, valid entries include r_matsci_energy and r_j_Gas_Phase_Energy.

If the property is temperature dependent, the temperature can be included in the property specification and reported in Kelvin (e.g., r_j_Total_Free_Energy_(au)_298.15K_1.00E+00atm). This temperature is used in the averaging. If the temperature is not specified, the input temperatures in K are used.

Descriptors for representative conformers options

• Boltzmann average—Generate descriptors using the average property of the conformers, selected from the Energy structure property text box.
• Lowest energy—Generate descriptors for the lowest energy conformer.