Molecule Depiction

../../../../../_images/DepictionCubeIcon.svg

This cube generates 2D depictions for molecules.

The molecule is read from the field specified by Input Molecule Field. The generated SVG image is stored in the field specified by 2D Depiction Field and the record is sent to the success port.

The molecule depiction can be customized using the parameters listed in the Image Parameters and Molecule Depiction Parameters sections.

../../../../../_images/DepictMoleculeCube.svg

Example of 2D molecule depiction

Upstream Cubes

See also

Related Cubes

Calculation Parameters

  • Add Signature (add_signature) type: boolean: This parameter controls whether a signature is drawn at the bottom right corner of the image.
    Default: True
  • Aromaticity Style (aromatic_style) type: string: The aromaticity style of molecule depiction.
    Default: Kekule
    Choices: Kekule, Circle, Dash
  • Atom Color Style (atom_color_style) type: string: The atom color style of molecule depiction.
    Default: WhiteCPK
    Choices: WhiteCPK, BlackCPK, WhiteMonochrome, BlackMonochrome
  • Atom Stereo Style (atom_stereo_style) type: string: The atom stereo style of molecule depiction.
    Default: NoOp
    Choices: NoOp, CIP, MDL
  • Bond Stereo Style (bond_stereo_style) type: string: The bond stereo style of molecule depiction.
    Default: NoOp
    Choices: NoOp, CIP
  • 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
  • Draw Border (draw_border) type: boolean: This parameter controls whether a border is drawn around the generated image.
    Default: False
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • Image Height (image_height) type: integer: The height of the generated image.
    Default: 200 , Min: 100, Max: 1000
  • Image Width (image_width) type: integer: The width of the generated image.
    Default: 300 , Min: 100, Max: 1000
  • 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
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • 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
  • Protective Group Style (protective_group_style) type: string: The protective group style of molecule depiction.
    Default: Off
    Choices: Off, On
  • Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address
    Default: 64
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Super Atom Style (super_atom_style) type: string: The super atom style of molecule depiction.
    Default: Off
    Choices: Off, On
  • Title Location (title_location) type: string: The position of the title in molecule depiction.
    Default: Hidden
    Choices: Top, Bottom, Hidden

Field parameters

  • 2D Depiction Field (depiction_field) type: Field Type: String: The name of the field that stores the 2D depiction in SVG image format.
    Default: “”
  • Input Molecule Field (mol_field) type: Field Type: Chem.Mol:

Image Parameters

The parameters of the generated image.
  • Image Width (None) type: integer: The width of the generated image.
    Default: 300 , Min: 100, Max: 1000
  • Image Height (None) type: integer: The height of the generated image.
    Default: 200 , Min: 100, Max: 1000
  • Draw Border (None) type: boolean: This parameter controls whether a border is drawn around the generated image.
    Default: False
  • Add Signature (None) type: boolean: This parameter controls whether a signature is drawn at the bottom right corner of the image.
    Default: True

Molecule Depiction Parameters

The parameters of 2D molecule depiction.
  • Aromaticity Style (None) type: string: The aromaticity style of molecule depiction.
    Default: Kekule
    Choices: Kekule, Circle, Dash
  • Atom Color Style (None) type: string: The atom color style of molecule depiction.
    Default: WhiteCPK
    Choices: WhiteCPK, BlackCPK, WhiteMonochrome, BlackMonochrome
  • Title Location (None) type: string: The position of the title in molecule depiction.
    Default: Hidden
    Choices: Top, Bottom, Hidden
  • Atom Stereo Style (None) type: string: The atom stereo style of molecule depiction.
    Default: NoOp
    Choices: NoOp, CIP, MDL
  • Bond Stereo Style (None) type: string: The bond stereo style of molecule depiction.
    Default: NoOp
    Choices: NoOp, CIP
  • Super Atom Style (None) type: string: The super atom style of molecule depiction.
    Default: Off
    Choices: Off, On
  • Protective Group Style (None) type: string: The protective group style of molecule depiction.
    Default: Off
    Choices: Off, On

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
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • 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

Parallel Molecule Depiction

The parallel version adds these extra parameters.

  • Number of messages to distribute at a time (item_count) type: integer: The maximum number of messages to bundle together for a parallel cube.
    Default: 1 , Min: 1, Max: 65535
  • Maximum Failures (max_failures) type: integer: The maximum number of times to attempt processing a work item
    Default: 10 , Min: 1, Max: 100
  • Autoscale this Cube (autoscale) type: boolean: If True, let Orion manage the parallelism of this Cube
    Default: True
  • Maximum number of Cubes (max_parallel) type: integer: The maximum number of concurrently running copies of this Cube
    Default: 1000 , Min: 1
  • Minimum number of Cubes (min_parallel) type: integer: The minimum number of concurrently running copies of this Cube
    Default: 0