2D Hitlist Clustering¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Description
This Floe clusters datasets using a 2D OEGraphSim similarity calculation and modified directed sphere exclusion clustering that uses the provided hitlist field for sorting.
Promoted Parameters
Title in user interface (promoted name)
Advanced: Cube Memory Allocation
Memory for Report Cube (report_memory): For large datasets, try increasing the memory limit.
Type: decimal
Default: 8000
Outputs
Cluster Cores (cores): Representative members, one for each cluster
Type: dataset_out
Default: 2D_hitlist_cluster_cores
Failed Records (failed): Dataset with failed records.
Required
Type: dataset_out
Default: 2D_hitlist_cluster_failed
Cluster Members (members): Name of output member dataset, containing all cluster members.
Required
Type: dataset_out
Default: 2D_hitlist_cluster_members
Floe Report Name (cluster_report_name):
Type: string
Default: 2D_hitlist_cluster_report
Singletons (singletons): Name of output singletons dataset, containing clusters with only one member.
Type: dataset_out
Default: 2D_hitlist_cluster_singletons
Advanced: Large Scale Clustering Cubes
Memory (MB) for Cluster Head Generation (gen_heads_memory_mb): Memory (in MB) allocated to serial cube that generates cluster heads.
Type: decimal
Default: 8000
Memory (MB) for Parallel Sphere Exclusion (dse_memory_mb): Memory (in MB) allocated to parallel sphere exclusion cube that assigns members to clusters.
Type: decimal
Default: 8000
Sphere Exclusion Item Count (dse_item_count): Number of records processed at a time, by parallel sphere exclusion cube. Each record creates a unit of work, which is comparing similarity of all cluster heads found so far to a single member to be assigned.
Type: integer
Default: 1000
Cluster Head Percentage (head_percentage): Ratio of cluster heads per cycle, to batch size
Type: decimal
Default: 0.03
Minimum Batch Size (batch_size_floor): Minimum batch size for generate heads cube.
Type: integer
Default: 200
Minimum Cluster Heads Per Cycle (num_clusters_per_cycle_floor): Minimum cluster heads found per cycle, for generate heads cube.
Type: integer
Default: 20
Batch Size Percentage (starting_batch_percentage): Starting ratio of batch size to total input size
Type: decimal
Default: 0.1
Fingerprint Generation
Use Pregenerated fingerprints (switch): If set to True, the floe will not generate fingerprints, and instead use the fingerprint field specified to provide pregenerated fingerprints for each molecule.
Required
Type: boolean
Default: False
Choices: [True, False]
Fingerprint Field (fingerprint_field): If fingerprints are generated within the Floe, this is the name of the fingerprint field that will contain the generated fingerprints. If fingerprints are pregenerated, this should be the field name containing the pregenerated fingerprints.
Required
Type: field_parameter
Default: Fingerprint
Fingerprint Type (fingerprint_type): If Use Pregenerated is set to False, the type of fingerprint to be generated and used in the similarity calculation.
Type: string
Default: Circular
Choices: [‘Circular’, ‘Lingo’, ‘MACCS’, ‘Path’, ‘Tree’]
2D Similarity Calculation
2D Similarity Score Function (sim_type): The similarity measure used to 2D similarity calculation.
Type: string
Default: OETanimoto
Choices: [‘OECosine’, ‘OEDice’, ‘OEEuclid’, ‘OEManhattan’, ‘OETanimoto’]
Similarity Score Cutoff (sim_cutoff): Similarity scores below this value will be calculated as 0
Type: decimal
Default: 0.05
Sphere Exclusion Radius (sphere_exclusion_radius): Radius from cluster head, used to determine that head’s cluster members. This corresponds to a distance metric, or 1.0 - similarity_score. Scores are normalized from 0 to 1. For example, a TanimotoCombo similarity score of 1.5 is normalized to a score of 0.75 and a distance of 0.25. A larger radius will generally result in fewer clusters with more members, and a smaller radius will result in more clusters with fewer members.
Required
Type: decimal
Default: 0.8
Required: Sort Input Using Score Field
Score Field (rank_field): Score field to be used for sorting during sphere exclusion and analyzed in floe report.
Required
Type: field_parameter
Score Sort Order (sort_order): Sort order for scores. Descending means higher scores are more desirable. Ascending means lower scores are more desirable.
Type: string
Default: Descending
Choices: [‘Descending’, ‘Ascending’]
Inputs
Input Dataset (data_in): The dataset(s) to read records from
Required
Type: data_source
Default: data_in
Cluster Batch Size (batch_size): Batch size for clustering. Set to 10% of the number of input records for optimal results.
Required
Type: integer