Fast Substructure Search with SMARTS

Category Paths

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

  • Role-based/Medicinal Chemist

  • Task-based/Library Prep & Design/Substructure & Similarity Search

  • Solution-based/Virtual-screening/DB Search/2D Similarity and SubSearch

Description

Searches a collection (prepared using one of the floes Prepare Collection for Fast Similarity or Substructure Search from Dataset or File) by SMARTS.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Prepared Molecule Collection to Search (input_collection): Input collection, must be prepared using one of the floes: Prepare Collection for Fast Similarity or Substructure Search from Dataset or File.

  • Required

  • Type: collection_source

Input SMARTS (smarts): SMARTS string to use a substructure search query.

  • Required

  • Type: string

Outputs

Collection Name (out_coll): Name of the collection to create

  • Required

  • Type: collection_sink

  • Default: SMARTS Fast Substructure Search Hits Collection

Output Dataset (data_out): Output dataset to write to

  • Required

  • Type: dataset_out

  • Default: SMARTS Fast Substructure Search Hits

Floe Report Name (floe_report_name): Name of report containing summary statistics.

  • Type: string

  • Default: Fast Substructure Search Report

Advanced

Maximum Number of Records in Output Dataset (n_records): Dataset size will be restricted to this many records.

  • Type: integer

  • Default: 10000

Records per Shard (records_per_shard): The target number of records in a shard.

0 indicates to run up to the max_shard_bytes limit per shard

  • Required

  • Type: integer

  • Default: 10000