Reaction & Reagent Database - Reagent Definition Generator

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Role-based/Cheminformatician/Medicinal Chemistry Support

Description

This floe generates a reagent definition from a set of exemplars that can be incorporated into a reaction definition file.

Titles of required parameters (promoted names)

  • Molecule Field for Exemplar Data (in_mol_field) type: Field Type: Chem.Mol: The field name of the molecule in the exemplars input.
  • Reagent Name (reagname) type: string: The reagent name to include with the definition.
    Default: REAGENT_NAME
  • Reaction Name (rxnname) type: string: The reaction name to include with the definition.
    Default: REACTION_NAME
  • Input Dataset (data_in) type: data_source: The dataset(s) to read records from

Optional parameters (promoted names)

  • Explicit Definition (explicitdef) type: boolean: If ON, generates an explicit moiety listing for the reagent, but otherwise abbreviated (required and optional moieties only).
    Default: True
  • Moiety Definitions (moietydefs) type: file_in: The name of a file resource containing a list of moiety definitions.
  • Reagent Definition Output (reagentdef) type: file_out: An optional file resource name to capture the generated reagent definition.
  • Reagent SMARTS (reagentmapping) type: string: A SMARTS query used to validate reagents (e.g., extracted from the reaction SMIRKS). Only reagents matching the reagent SMARTS will be evaluated against the moiety definitions.
  • Reaction Definitions (rxndefs) type: file_in: The name of a file resource containing the reaction definitions.