Extract Enumeration Products to Dataset¶
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
Extracts products from a generated reaction collection to a dataset for analysis
Promoted Parameters
Title in user interface (promoted name)
Inputs
Product Collection (product_collection): Name of the product collection to export as a dataset
Required
Type: collection_source
Product Reaction Filter (product_reaction_filter): Only export products originating from the specified reaction id
Type: string
Outputs
Output Dataset (out_dataset): Output dataset to write to
Required
Type: dataset_out
Output Options
Record Limit (record_limit): Limit of records to output, or ‘0’ for all. Warning: this can easily generate a dataset much too large for the Analyze page if unconstrained.
Type: integer
Default: 0
Product ID Field (molid_field): Name of the Field containing the enumerated product id
Type: field_parameter::string
Default: product_id
Structure Field (mol_field): The name of the field containing the enumerated product molecule(s) (not SMILES)
Type: string
SMILES Field (molsmi_field): Name of the Field containing the enumerated product SMILES
Type: field_parameter::string
Default: product
Advanced Options
Unfiltered Reactions as Fail (unfiltered_as_fail): Send reaction records not matching the reaction filter to the failure port
Type: boolean
Default: False
Choices: [True, False]
Random Records (randomize): Select Random Records from the products
Type: boolean
Default: False
Choices: [True, False]
Random Seed (random_seed): Set a specific random seed for selecting random products (for reproducibility)
Type: integer
Default: 0
Verbosity (verbosity): Level of logging verbosity
Type: string
Default: warning
Choices: [‘info’, ‘warning’, ‘error’, ‘debug’, ‘ddebug’]