citrine.informatics.design_candidate module

class citrine.informatics.design_candidate.ChemicalFormula(*, formula: str)

Bases: Serializable[ChemicalFormula], DesignVariable

Chemical formula as a string.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

formula = None

chemical formula

Type:

str

typ = 'F'

polymorphic type code

Type:

str

class citrine.informatics.design_candidate.DesignCandidate

Bases: Serializable[DesignCandidate]

A candidate material generated by the Citrine Platform.

This class represents the candidate computed by a design execution.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

identifiers = None

globally unique identifiers assigned to the material

Type:

List[str]

material = None

the material returned by the design workflow

Type:

DesignMaterial

material_id = None

unique internal Citrine id of the material

Type:

UUID

primary_score = None

numerical score describing how well the candidate satisfies the objectives and constraints (higher is better)

Type:

float

uid = None

unique external Citrine id of the material

Type:

UUID

class citrine.informatics.design_candidate.DesignMaterial(*, values: dict)

Bases: Serializable[DesignMaterial]

Description of the material that was designed, as a set of DesignVariables.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

identifiers = []

globally unique identifiers assigned to the material

Type:

List[str]

material_id = None

unique internal Citrine id of the material

Type:

UUID

material_template = None

GEMD material template that describes this material

Type:

Optional[UUID]

process_template = None

GEMD process template that describes the process to create this material

Type:

Optional[UUID]

values = None

mapping from descriptor keys to the value for this material

Type:

Dict[str, DesignVariable]

class citrine.informatics.design_candidate.DesignVariable(arg)

Bases: PolymorphicSerializable[DesignVariable]

Classes containing data corresponding to individual descriptors.

If you think of materials as being represented as a set of (descriptor, value) pairs, these are simplified representations of the values.

classmethod build(data: dict) → SelfType

Build the underlying type.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

class citrine.informatics.design_candidate.HierarchicalDesignCandidate

Bases: Serializable[HierarchicalDesignCandidate]

A hierarchical candidate material generated by the Citrine Platform.

This class represents the candidate computed by a design execution.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

material = None

the material returned by the design workflow

Type:

HierarchicalDesignMaterial

primary_score = None

numerical score describing how well the candidate satisfies the objectives and constraints (higher is better)

Type:

float

rank = None

rank by score amongst other candidates produced by the design workflow

Type:

int

uid = None

unique external Citrine ID of the material

Type:

UUID

class citrine.informatics.design_candidate.HierarchicalDesignMaterial

Bases: Serializable[HierarchicalDesignMaterial]

Description of a designed material as a set of connected individual materials.

A hierarchical material contains a root material, containing identifiers and variables, along any of sub-materials appearing in the history of the root. Connections between the root and sub-materials are contained in the mixtures dictionary that associates each material (by Citrine ID) with the ingredients that comprise it.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

mixtures = None

mapping from Citrine ID to components the material is composed of

Type:

Dict[UUID, Mixture]

root = None

root material containing features and predicted properties

Type:

DesignMaterial

sub_materials = None

all other materials appearing in the history of the root

Type:

List[DesignMaterial]

class citrine.informatics.design_candidate.MeanAndStd(*, mean: float, std: float)

Bases: Serializable[MeanAndStd], DesignVariable

The mean and standard deviation of a continuous distribution.

This does not imply that the distribution is Normal.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

mean = None

mean of the continuous distribution

Type:

float

std = None

standard deviation of the continuous distribution

Type:

float

typ = 'R'

polymorphic type code

Type:

str

class citrine.informatics.design_candidate.Mixture(*, quantities: dict, labels: dict | None = None)

Bases: Serializable[Mixture], DesignVariable

Most likely quantity values for all of the components in a mixture.

This is a complete list of components with non-zero quantities; there is no truncation (but there may be rounding).

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

labels = None

mapping from label identifiers to their associated ingredients

Type:

Dict[str, Set[str]]

quantities = None

mapping from ingredient identifiers to their quantities

Type:

Dict[str, float]

typ = 'M'

polymorphic type code

Type:

str

class citrine.informatics.design_candidate.MolecularStructure(*, smiles: str)

Bases: Serializable[MolecularStructure], DesignVariable

SMILES string representation of a molecular structure.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

smiles = None

SMILES string

Type:

str

typ = 'S'

polymorphic type code

Type:

str

class citrine.informatics.design_candidate.SampleSearchSpaceResultCandidate

Bases: Serializable[SampleSearchSpaceResultCandidate]

A hierarchical candidate material generated by the Citrine Platform.

This class represents the candidate computed by a design execution.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

execution_uid = None

unique external Citrine ID of the execution

Type:

UUID

material = None

the material returned by the design workflow

Type:

HierarchicalDesignMaterial

uid = None

unique external Citrine ID of the material

Type:

UUID

class citrine.informatics.design_candidate.TopCategories(*, probabilities: dict)

Bases: Serializable[CategoriesAndProbabilities], DesignVariable

The category names and probabilities for the most probable categories.

This list is truncated: these are the most probable categories but other categories may have non-zero probabilities.

classmethod build(data: dict) → Self

Build an instance of this object from given data.

dump() → dict

Dump this instance.

classmethod get_type(data) → Type[Serializable]

Return the subtype.

probabilities = None

mapping from category names to their probabilities

Type:

Dict[str, float]

typ = 'C'

polymorphic type code

Type:

str