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