Search Fast SS Screen Shard with SMARTS

A Cube that takes a Fast SS screen database shard and searches with SMARTS. Outputs molecule hits.

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

• Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU

  Default: 32

• None (query_type) type: string:

  Default: MDL

• Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address

  Default: 64

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

• Spot policy (spot_policy) type: string: Control cube placement on spot market instances

  Default: Prohibited

  Choices: Allowed, Preferred, NotPreferred, Prohibited, Required

Field parameters

• Extended Log Field (ext_log_field) type: Field Type: StringVec: Message extended log field

  Default: Extended Log Field

• None (hit_count_field) type: Field Type: Int:

  Default: hit_count

• Log Field (log_field) type: Field Type: String: The field to store messages to floe report

  Default: Log Field

• None (mol_field) type: Field Type: Chem.Mol:

• None (query_field) type: Field Type: String:

  Default: subsearch_query

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

• Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address

  Default: 64

• Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU

  Default: 32

• 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