Reaction & Reagent Database - Directory Listing

Category Paths

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

  • Role-based/Cheminformatician/Medicinal Chemistry Support

  • Role-based/Cheminformatician/Corporate Collection Support

Description

This floe will generate a Reaction & Reagent Directory listing from the provided Reaction & Reagent Database as a floe report.

As many of the other reaction floes use either the reaction name or a specific reagent name, the directory information can be used for reference and as a source to copy and paste valid identifiers for use in other floes.

This large database form omits the generation of reaction depictions by sampling the reagents for each reaction as elapsed times for that activity is exceedingly long. Only simple reagent and product counts are reported here.

Promoted Parameters

Title in user interface (promoted name)

Advanced Options

Allow Functional Group Conversions (funcgroups): If ON, counts functional group transform reagents in the reagent totals

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Export Directory as CSV File Resource (out_csv_file): Output the Reaction & Reagent Directory listing as a CSV file as well as a floe report.

  • Type: file_out

Autogenerate Reaction Depictions (autogenrxns): If a reaction is missing a registered depiction form, try to generate an exemplar via sampling reagents (should be OFF for large R&R databases).

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Export Reaction Definitions (exportrxndefs): Export the reaction definitions from the database to an external file.

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Reaction & Reagent Database Memory Limit (rxndir_memory): The memory limit in effect for generating the directory floe report. This may need to be increased for large R&R Databases.

  • Required

  • Type: decimal

  • Default: 24128

Reaction & Reagent Database Disk Limit (rxndir_disk): The disk limit in effect for processing the R&R database. This may need to be increased for large R&R Databases.

  • Required

  • Type: decimal

  • Default: 24128

Output Logging Verbosity (verbosity): Controls the logging verbosity level.

  • Type: string

  • Default: warning

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