Fast Fingerprint Similarity Search

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 either of the floes Prepare Collection for Fast Similarity or Substructure Search from Dataset or File for similar molecules using OEGraphSim fingerprints.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Prepared Fingerprint Collection (input_collection): This collection must be created with the floe ‘Prepare Collection for Fast Fingerprint Similarity Search’

• Required

• Type: collection_source

Query Molecule (data_in): Select query molecule from input dataset or sketcher

• Required

• Type: data_source

Similarity Score Cutoff (cutoff): Molecules with scores above this cutoff will be sent to the output hit collection and dataset.

• Required

• Type: decimal

Similarity Search Settings

Similarity Score Type (score_type): OEGraphSim Score type used in similarity calculation.

• Required

• Type: string

• Default: Tanimoto

• Choices: [‘Tanimoto’, ‘Tversky’, ‘Manhattan’, ‘Dice’, ‘Cosine’, ‘Euclid’]

Fingerprint Type (fp_type): Fingerprint type used in similarity calculation.

• Required

• Type: string

• Default: CircularVS

• Choices: [‘CircularVS’, ‘Circular’, ‘TreeVS’, ‘Tree’, ‘PathVS’, ‘Path’]

Outputs

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

• Type: string

• Default: Fast Fingerprint Search Similarity Score Report

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

• Required

• Type: collection_sink

• Default: Fast Similarity Search Hits Collection

Output Dataset (data_out): Output dataset to write to

• Required

• Type: dataset_out

• Default: Fast Similarity Search Hits

Advanced

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

• Required

• 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