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

Description

Classify input molecule(s) and generate a classification report

Promoted Parameters

Title in user interface (promoted name)

Outputs

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]

Verbosity (verbosity): Sets the output logging verbosity

  • Type: string

  • Default: warning

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