Sphere Exclusion Clustering

Main Parameters

Parameter Name

Cluster ID Field

Cluster Member Field

Cluster Size Field

Extended Log Field

Fingerprint Set

Log Field

Similarity Score Field

UUID

Calculation Parameters

  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Cube Metrics (cube_metrics) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Metric Period (metric_period) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required

Field parameters

  • Cluster ID Field (None) type: Field Type: String: The name for the field that will contain the unique cluster ID.
    Default: Cluster ID
  • Cluster Size Field (None) type: Field Type: Int: The name for the field that will contain the size of the cluster the molecule is belong to.
    Default: Cluster Size
  • Cluster Member Field (None) type: Field Type: Int: The name for the field that will contain the unique number ID of the molecule in the cluster.
    Default: Cluster Member
  • Cluster ID Field (cluster_id_field) type: Field Type: String: The name for the field that will contain the unique cluster ID.
    Default: Cluster ID
  • Cluster Member Field (cluster_member_field) type: Field Type: Int: The name for the field that will contain the unique number ID of the molecule in the cluster.
    Default: Cluster Member
  • Cluster Method Field (cluster_method_field) type: Field Type: String: Field name for passing the clustering method to the Floe report.
    Default: Method
  • Cluster Parameters Field (cluster_parameters_field) type: Field Type: String: Field name for passing the cluster parameters to the Floe report.
    Default: Parameters
  • Cluster Size Field (cluster_size_field) type: Field Type: Int: The name for the field that will contain the size of the cluster the molecule is belong to.
    Default: Cluster Size
  • Extended Log Field (ext_log_field) type: Field Type: StringVec: Message extended log field
    Default: Extended Log Field
  • Fingerprint Set (fingerprint_set_field) type: Field Type: RecordVec: Fingerprint record sets
  • Log Field (log_field) type: Field Type: String: The field to store messages to floe report
    Default: Log Field
  • Similarity Score Field (score_field) type: Field Type: Float: Name for the field that stores fingerprint similarity scores.
  • UUID (uuid_field) type: Field Type: String: The field to store unique identifiers for fingerprints and molecules.

Hardware Parameters

Machine hardware requirements
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”

Metrics Parameters

Cube Metric Parameters
  • Metric Period (None) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Cube Metrics (None) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network