Reaction & Reagent Database - Reagent Molecule Classification

Category Paths

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

  • Solution-based/Hit to Lead/Generative Design/Reaction-based Libraries

  • Task-based/Library Prep & Design/Reaction-based Enumeration

  • Task-based/Virtual Screening - Structure-Based


This floe classifies input molecule(s) and generates a classification report.

Promoted Parameters

Title in user interface (promoted name)


Output Dataset (output): Output dataset containing classified products.

  • Required

  • Type: dataset_out

  • Default: Classified_products

Output Data (outdata): If OFF, just counts records, but does not output them.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Advanced Classification Options

Allow Functional Group Conversions (funcgroups): If ON, allows functional group translations during input molecule classifications and reagent retrievals.

  • Type: boolean

  • Default: True

  • Choices: [True, False]

DB Listing (listing): Generate a directory listing of the input Reaction & Reagent Database.

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Classifier Memory Limit (classifiermem): The memory limit for the reaction classifier. It may need to be increased for large R&R databases.

  • Required

  • Type: decimal

  • Default: 10240

Verbosity (verbosity): Sets the output logging verbosity.

  • Type: string

  • Default: warning

  • Choices: [‘info’, ‘warning’, ‘error’, ‘debug’, ‘ddebug’]