8.1.1.3. citrine.informatics package

8.1.1.3.1. Subpackages

• citrine.informatics.catalyst package
  • Submodules
    • citrine.informatics.catalyst.assistant module
      • AssistantRequest
      • AssistantResponse
      • AssistantResponseConfig
      • AssistantResponseExecError
      • AssistantResponseInputError
      • AssistantResponseInputErrors
      • AssistantResponseMessage
      • AssistantResponseUnsupported
    • citrine.informatics.catalyst.insights module
      • InsightsRequest
      • InsightsResponse
    • citrine.informatics.catalyst.language_model module
      • LanguageModelChoice
  • Module contents
• citrine.informatics.constraints package
  • Submodules
    • citrine.informatics.constraints.categorical_constraint module
      • AcceptableCategoriesConstraint
    • citrine.informatics.constraints.constraint module
      • Constraint
    • citrine.informatics.constraints.ingredient_count_constraint module
      • IngredientCountConstraint
    • citrine.informatics.constraints.ingredient_fraction_constraint module
      • IngredientFractionConstraint
    • citrine.informatics.constraints.ingredient_ratio_constraint module
      • IngredientRatioConstraint
    • citrine.informatics.constraints.integer_range_constraint module
      • IntegerRangeConstraint
    • citrine.informatics.constraints.label_fraction_constraint module
      • LabelFractionConstraint
    • citrine.informatics.constraints.scalar_range_constraint module
      • ScalarRangeConstraint
  • Module contents
• citrine.informatics.design_spaces package
  • Submodules
    • citrine.informatics.design_spaces.data_source_design_space module
      • DataSourceDesignSpace
    • citrine.informatics.design_spaces.design_space module
      • DesignSpace
    • citrine.informatics.design_spaces.enumerated_design_space module
      • EnumeratedDesignSpace
    • citrine.informatics.design_spaces.formulation_design_space module
      • FormulationDesignSpace
    • citrine.informatics.design_spaces.hierarchical_design_space module
      • HierarchicalDesignSpace
      • MaterialNodeDefinition
      • TemplateLink
    • citrine.informatics.design_spaces.product_design_space module
      • ProductDesignSpace
    • citrine.informatics.design_spaces.sample_design_space module
      • SampleDesignSpaceInput
  • Module contents
• citrine.informatics.executions package
  • Submodules
    • citrine.informatics.executions.design_execution module
      • DesignExecution
    • citrine.informatics.executions.execution module
      • Execution
    • citrine.informatics.executions.generative_design_execution module
      • GenerativeDesignExecution
    • citrine.informatics.executions.predictor_evaluation_execution module
      • PredictorEvaluationExecution
    • citrine.informatics.executions.sample_design_space_execution module
      • SampleDesignSpaceExecution
  • Module contents
• citrine.informatics.predictors package
  • Submodules
    • citrine.informatics.predictors.auto_ml_predictor module
      • AutoMLEstimator
      • AutoMLPredictor
    • citrine.informatics.predictors.chemical_formula_featurizer module
      • ChemicalFormulaFeaturizer
    • citrine.informatics.predictors.expression_predictor module
      • ExpressionPredictor
    • citrine.informatics.predictors.graph_predictor module
      • GraphPredictor
    • citrine.informatics.predictors.ingredient_fractions_predictor module
      • IngredientFractionsPredictor
    • citrine.informatics.predictors.ingredients_to_formulation_predictor module
      • IngredientsToFormulationPredictor
    • citrine.informatics.predictors.label_fractions_predictor module
      • LabelFractionsPredictor
    • citrine.informatics.predictors.mean_property_predictor module
      • MeanPropertyPredictor
    • citrine.informatics.predictors.molecular_structure_featurizer module
      • MolecularStructureFeaturizer
    • citrine.informatics.predictors.node module
      • PredictorNode
    • citrine.informatics.predictors.predictor module
      • Predictor
    • citrine.informatics.predictors.simple_mixture_predictor module
      • SimpleMixturePredictor
    • citrine.informatics.predictors.single_predict_request module
      • SinglePredictRequest
    • citrine.informatics.predictors.single_prediction module
      • SinglePrediction
  • Module contents
• citrine.informatics.workflows package
  • Submodules
    • citrine.informatics.workflows.design_workflow module
      • DesignWorkflow
    • citrine.informatics.workflows.predictor_evaluation_workflow module
      • PredictorEvaluationWorkflow
    • citrine.informatics.workflows.workflow module
      • Workflow
  • Module contents

8.1.1.3.2. Submodules

• citrine.informatics.data_sources module
  • CSVDataSource
    • CSVDataSource.build()
    • CSVDataSource.dump()
    • CSVDataSource.get_type()
    • CSVDataSource.column_definitions
    • CSVDataSource.file_link
    • CSVDataSource.identifiers
    • CSVDataSource.typ
  • DataSource
    • DataSource.build()
    • DataSource.get_type()
  • ExperimentDataSourceRef
    • ExperimentDataSourceRef.build()
    • ExperimentDataSourceRef.dump()
    • ExperimentDataSourceRef.get_type()
    • ExperimentDataSourceRef.datasource_id
    • ExperimentDataSourceRef.typ
  • GemTableDataSource
    • GemTableDataSource.build()
    • GemTableDataSource.dump()
    • GemTableDataSource.get_type()
    • GemTableDataSource.table_id
    • GemTableDataSource.table_version
    • GemTableDataSource.typ
• citrine.informatics.descriptors module
  • CategoricalDescriptor
    • CategoricalDescriptor.build()
    • CategoricalDescriptor.dump()
    • CategoricalDescriptor.get_type()
    • CategoricalDescriptor.categories
    • CategoricalDescriptor.key
    • CategoricalDescriptor.typ
  • ChemicalFormulaDescriptor
    • ChemicalFormulaDescriptor.build()
    • ChemicalFormulaDescriptor.dump()
    • ChemicalFormulaDescriptor.get_type()
    • ChemicalFormulaDescriptor.key
    • ChemicalFormulaDescriptor.typ
  • Descriptor
    • Descriptor.build()
    • Descriptor.get_type()
    • Descriptor.key
  • FormulationDescriptor
    • FormulationDescriptor.build()
    • FormulationDescriptor.dump()
    • FormulationDescriptor.flat()
    • FormulationDescriptor.get_type()
    • FormulationDescriptor.hierarchical()
    • FormulationDescriptor.key
    • FormulationDescriptor.typ
  • FormulationKey
    • FormulationKey.FLAT
    • FormulationKey.HIERARCHICAL
  • IntegerDescriptor
    • IntegerDescriptor.build()
    • IntegerDescriptor.dump()
    • IntegerDescriptor.get_type()
    • IntegerDescriptor.key
    • IntegerDescriptor.lower_bound
    • IntegerDescriptor.typ
    • IntegerDescriptor.upper_bound
  • MolecularStructureDescriptor
    • MolecularStructureDescriptor.build()
    • MolecularStructureDescriptor.dump()
    • MolecularStructureDescriptor.get_type()
    • MolecularStructureDescriptor.key
    • MolecularStructureDescriptor.typ
  • RealDescriptor
    • RealDescriptor.build()
    • RealDescriptor.dump()
    • RealDescriptor.get_type()
    • RealDescriptor.key
    • RealDescriptor.lower_bound
    • RealDescriptor.typ
    • RealDescriptor.units
    • RealDescriptor.upper_bound
• citrine.informatics.design_candidate module
  • ChemicalFormula
    • ChemicalFormula.build()
    • ChemicalFormula.dump()
    • ChemicalFormula.get_type()
    • ChemicalFormula.formula
    • ChemicalFormula.typ
  • DesignCandidate
    • DesignCandidate.build()
    • DesignCandidate.dump()
    • DesignCandidate.identifiers
    • DesignCandidate.material
    • DesignCandidate.material_id
    • DesignCandidate.primary_score
    • DesignCandidate.uid
  • DesignMaterial
    • DesignMaterial.build()
    • DesignMaterial.dump()
    • DesignMaterial.identifiers
    • DesignMaterial.material_id
    • DesignMaterial.material_template
    • DesignMaterial.process_template
    • DesignMaterial.values
  • DesignVariable
    • DesignVariable.build()
    • DesignVariable.get_type()
  • HierarchicalDesignCandidate
    • HierarchicalDesignCandidate.build()
    • HierarchicalDesignCandidate.dump()
    • HierarchicalDesignCandidate.material
    • HierarchicalDesignCandidate.primary_score
    • HierarchicalDesignCandidate.rank
    • HierarchicalDesignCandidate.uid
  • HierarchicalDesignMaterial
    • HierarchicalDesignMaterial.build()
    • HierarchicalDesignMaterial.dump()
    • HierarchicalDesignMaterial.mixtures
    • HierarchicalDesignMaterial.root
    • HierarchicalDesignMaterial.sub_materials
  • MeanAndStd
    • MeanAndStd.build()
    • MeanAndStd.dump()
    • MeanAndStd.get_type()
    • MeanAndStd.mean
    • MeanAndStd.std
    • MeanAndStd.typ
  • Mixture
    • Mixture.build()
    • Mixture.dump()
    • Mixture.get_type()
    • Mixture.labels
    • Mixture.quantities
    • Mixture.typ
  • MolecularStructure
    • MolecularStructure.build()
    • MolecularStructure.dump()
    • MolecularStructure.get_type()
    • MolecularStructure.smiles
    • MolecularStructure.typ
  • SampleSearchSpaceResultCandidate
    • SampleSearchSpaceResultCandidate.build()
    • SampleSearchSpaceResultCandidate.dump()
    • SampleSearchSpaceResultCandidate.execution_uid
    • SampleSearchSpaceResultCandidate.material
    • SampleSearchSpaceResultCandidate.uid
  • TopCategories
    • TopCategories.build()
    • TopCategories.dump()
    • TopCategories.get_type()
    • TopCategories.probabilities
    • TopCategories.typ
• citrine.informatics.dimensions module
  • ContinuousDimension
    • ContinuousDimension.build()
    • ContinuousDimension.dump()
    • ContinuousDimension.get_type()
    • ContinuousDimension.descriptor
    • ContinuousDimension.lower_bound
    • ContinuousDimension.typ
    • ContinuousDimension.upper_bound
  • Dimension
    • Dimension.build()
    • Dimension.get_type()
  • EnumeratedDimension
    • EnumeratedDimension.build()
    • EnumeratedDimension.dump()
    • EnumeratedDimension.get_type()
    • EnumeratedDimension.descriptor
    • EnumeratedDimension.typ
    • EnumeratedDimension.values
  • IntegerDimension
    • IntegerDimension.build()
    • IntegerDimension.dump()
    • IntegerDimension.get_type()
    • IntegerDimension.descriptor
    • IntegerDimension.lower_bound
    • IntegerDimension.typ
    • IntegerDimension.upper_bound
• citrine.informatics.experiment_values module
  • CategoricalExperimentValue
    • CategoricalExperimentValue.build()
    • CategoricalExperimentValue.dump()
    • CategoricalExperimentValue.get_type()
    • CategoricalExperimentValue.typ
    • CategoricalExperimentValue.value
  • ChemicalFormulaExperimentValue
    • ChemicalFormulaExperimentValue.build()
    • ChemicalFormulaExperimentValue.dump()
    • ChemicalFormulaExperimentValue.get_type()
    • ChemicalFormulaExperimentValue.typ
    • ChemicalFormulaExperimentValue.value
  • ExperimentValue
    • ExperimentValue.build()
    • ExperimentValue.get_type()
  • IntegerExperimentValue
    • IntegerExperimentValue.build()
    • IntegerExperimentValue.dump()
    • IntegerExperimentValue.get_type()
    • IntegerExperimentValue.typ
    • IntegerExperimentValue.value
  • MixtureExperimentValue
    • MixtureExperimentValue.build()
    • MixtureExperimentValue.dump()
    • MixtureExperimentValue.get_type()
    • MixtureExperimentValue.typ
    • MixtureExperimentValue.value
  • MolecularStructureExperimentValue
    • MolecularStructureExperimentValue.build()
    • MolecularStructureExperimentValue.dump()
    • MolecularStructureExperimentValue.get_type()
    • MolecularStructureExperimentValue.typ
    • MolecularStructureExperimentValue.value
  • RealExperimentValue
    • RealExperimentValue.build()
    • RealExperimentValue.dump()
    • RealExperimentValue.get_type()
    • RealExperimentValue.typ
    • RealExperimentValue.value
• citrine.informatics.generative_design module
  • FingerprintType
    • FingerprintType.AP
    • FingerprintType.BPF
    • FingerprintType.ECFP4
    • FingerprintType.ECFP6
    • FingerprintType.FCFP4
    • FingerprintType.FCFP6
    • FingerprintType.PATH
    • FingerprintType.PHCO
  • GenerativeDesignInput
    • GenerativeDesignInput.build()
    • GenerativeDesignInput.dump()
    • GenerativeDesignInput.fingerprint_type
    • GenerativeDesignInput.min_fingerprint_similarity
    • GenerativeDesignInput.min_substructure_counts
    • GenerativeDesignInput.mutation_per_seed
    • GenerativeDesignInput.seeds
    • GenerativeDesignInput.structure_exclusions
  • GenerativeDesignResult
    • GenerativeDesignResult.build()
    • GenerativeDesignResult.dump()
    • GenerativeDesignResult.execution_id
    • GenerativeDesignResult.fingerprint_similarity
    • GenerativeDesignResult.fingerprint_type
    • GenerativeDesignResult.mutated
    • GenerativeDesignResult.seed
    • GenerativeDesignResult.uid
  • StructureExclusion
    • StructureExclusion.ANIONS
    • StructureExclusion.BORON
    • StructureExclusion.BROMINE
    • StructureExclusion.CATIONS
    • StructureExclusion.CHLORINE
    • StructureExclusion.DOUBLE_BONDS
    • StructureExclusion.FLUORINE
    • StructureExclusion.IODINE
    • StructureExclusion.IONS
    • StructureExclusion.NITROGEN
    • StructureExclusion.OXYGEN
    • StructureExclusion.PHOSPHORUS
    • StructureExclusion.SULFUR
    • StructureExclusion.TRIPLE_BONDS
• citrine.informatics.objectives module
  • Objective
    • Objective.build()
    • Objective.get_type()
  • ScalarMaxObjective
    • ScalarMaxObjective.build()
    • ScalarMaxObjective.dump()
    • ScalarMaxObjective.get_type()
    • ScalarMaxObjective.descriptor_key
    • ScalarMaxObjective.typ
  • ScalarMinObjective
    • ScalarMinObjective.build()
    • ScalarMinObjective.dump()
    • ScalarMinObjective.get_type()
    • ScalarMinObjective.descriptor_key
    • ScalarMinObjective.typ
• citrine.informatics.predict_request module
  • PredictRequest
    • PredictRequest.build()
    • PredictRequest.dump()
    • PredictRequest.created_from_id
    • PredictRequest.identifiers
    • PredictRequest.material
    • PredictRequest.material_id
    • PredictRequest.random_seed
• citrine.informatics.predictor_evaluation_metrics module
  • AreaUnderROC
    • AreaUnderROC.build()
    • AreaUnderROC.dump()
    • AreaUnderROC.get_type()
    • AreaUnderROC.typ
  • CoverageProbability
    • CoverageProbability.build()
    • CoverageProbability.dump()
    • CoverageProbability.get_type()
    • CoverageProbability.typ
  • F1
    • F1.build()
    • F1.dump()
    • F1.get_type()
    • F1.typ
  • NDME
    • NDME.build()
    • NDME.dump()
    • NDME.get_type()
    • NDME.typ
  • PVA
    • PVA.build()
    • PVA.dump()
    • PVA.get_type()
    • PVA.typ
  • PredictorEvaluationMetric
    • PredictorEvaluationMetric.build()
    • PredictorEvaluationMetric.get_type()
  • RMSE
    • RMSE.build()
    • RMSE.dump()
    • RMSE.get_type()
    • RMSE.typ
  • RSquared
    • RSquared.build()
    • RSquared.dump()
    • RSquared.get_type()
    • RSquared.typ
  • StandardRMSE
    • StandardRMSE.build()
    • StandardRMSE.dump()
    • StandardRMSE.get_type()
    • StandardRMSE.typ
• citrine.informatics.predictor_evaluation_result module
  • CategoricalPredictedVsActual
    • CategoricalPredictedVsActual.build()
    • CategoricalPredictedVsActual.dump()
    • CategoricalPredictedVsActual.get_type()
    • CategoricalPredictedVsActual.typ
    • CategoricalPredictedVsActual.value
  • CrossValidationResult
    • CrossValidationResult.build()
    • CrossValidationResult.dump()
    • CrossValidationResult.get_type()
    • CrossValidationResult.evaluator
    • CrossValidationResult.metrics
    • CrossValidationResult.responses
    • CrossValidationResult.typ
  • MetricValue
    • MetricValue.build()
    • MetricValue.get_type()
  • PredictedVsActualCategoricalPoint
    • PredictedVsActualCategoricalPoint.build()
    • PredictedVsActualCategoricalPoint.dump()
    • PredictedVsActualCategoricalPoint.actual
    • PredictedVsActualCategoricalPoint.fold
    • PredictedVsActualCategoricalPoint.identifiers
    • PredictedVsActualCategoricalPoint.predicted
    • PredictedVsActualCategoricalPoint.trial
    • PredictedVsActualCategoricalPoint.uuid
  • PredictedVsActualRealPoint
    • PredictedVsActualRealPoint.build()
    • PredictedVsActualRealPoint.dump()
    • PredictedVsActualRealPoint.actual
    • PredictedVsActualRealPoint.fold
    • PredictedVsActualRealPoint.identifiers
    • PredictedVsActualRealPoint.predicted
    • PredictedVsActualRealPoint.trial
    • PredictedVsActualRealPoint.uuid
  • PredictorEvaluationResult
    • PredictorEvaluationResult.build()
    • PredictorEvaluationResult.get_type()
    • PredictorEvaluationResult.evaluator
    • PredictorEvaluationResult.metrics
    • PredictorEvaluationResult.responses
  • RealMetricValue
    • RealMetricValue.build()
    • RealMetricValue.dump()
    • RealMetricValue.get_type()
    • RealMetricValue.mean
    • RealMetricValue.standard_error
    • RealMetricValue.typ
  • RealPredictedVsActual
    • RealPredictedVsActual.build()
    • RealPredictedVsActual.dump()
    • RealPredictedVsActual.get_type()
    • RealPredictedVsActual.typ
    • RealPredictedVsActual.value
  • ResponseMetrics
    • ResponseMetrics.build()
    • ResponseMetrics.dump()
    • ResponseMetrics.metrics
• citrine.informatics.predictor_evaluator module
  • CrossValidationEvaluator
    • CrossValidationEvaluator.build()
    • CrossValidationEvaluator.dump()
    • CrossValidationEvaluator.get_type()
    • CrossValidationEvaluator.description
    • CrossValidationEvaluator.ignore_when_grouping
    • CrossValidationEvaluator.metrics
    • CrossValidationEvaluator.n_folds
    • CrossValidationEvaluator.n_trials
    • CrossValidationEvaluator.name
    • CrossValidationEvaluator.responses
    • CrossValidationEvaluator.typ
  • HoldoutSetEvaluator
    • HoldoutSetEvaluator.build()
    • HoldoutSetEvaluator.dump()
    • HoldoutSetEvaluator.get_type()
    • HoldoutSetEvaluator.data_source
    • HoldoutSetEvaluator.description
    • HoldoutSetEvaluator.metrics
    • HoldoutSetEvaluator.name
    • HoldoutSetEvaluator.responses
    • HoldoutSetEvaluator.typ
  • PredictorEvaluator
    • PredictorEvaluator.build()
    • PredictorEvaluator.get_type()
    • PredictorEvaluator.metrics
    • PredictorEvaluator.name
    • PredictorEvaluator.responses
• citrine.informatics.reports module
  • FeatureImportanceReport
    • FeatureImportanceReport.build()
    • FeatureImportanceReport.dump()
    • FeatureImportanceReport.importances
    • FeatureImportanceReport.output_key
  • ModelEvaluationResult
    • ModelEvaluationResult.build()
    • ModelEvaluationResult.dump()
    • ModelEvaluationResult.model_settings
    • ModelEvaluationResult.responses
  • ModelSelectionReport
    • ModelSelectionReport.build()
    • ModelSelectionReport.dump()
    • ModelSelectionReport.evaluation_results
    • ModelSelectionReport.n_folds
  • ModelSummary
    • ModelSummary.build()
    • ModelSummary.dump()
    • ModelSummary.feature_importances
    • ModelSummary.inputs
    • ModelSummary.model_settings
    • ModelSummary.name
    • ModelSummary.outputs
    • ModelSummary.predictor_name
    • ModelSummary.predictor_uid
    • ModelSummary.selection_summary
    • ModelSummary.training_data_count
    • ModelSummary.type_
  • PredictorReport
    • PredictorReport.build()
    • PredictorReport.dump()
    • PredictorReport.failed()
    • PredictorReport.get_type()
    • PredictorReport.in_progress()
    • PredictorReport.post_build()
    • PredictorReport.succeeded()
    • PredictorReport.descriptors
    • PredictorReport.model_summaries
    • PredictorReport.status
    • PredictorReport.uid
  • Report
    • Report.build()
    • Report.failed()
    • Report.get_type()
    • Report.in_progress()
    • Report.post_build()
    • Report.succeeded()
• citrine.informatics.scores module
  • EIScore
    • EIScore.build()
    • EIScore.dump()
    • EIScore.get_type()
    • EIScore.baselines
    • EIScore.constraints
    • EIScore.objectives
    • EIScore.typ
  • EVScore
    • EVScore.build()
    • EVScore.dump()
    • EVScore.get_type()
    • EVScore.constraints
    • EVScore.objectives
    • EVScore.typ
  • LIScore
    • LIScore.build()
    • LIScore.dump()
    • LIScore.get_type()
    • LIScore.baselines
    • LIScore.constraints
    • LIScore.objectives
    • LIScore.typ
  • Score
    • Score.build()
    • Score.get_type()

8.1.1.3.3. Module contents

Tools for working with Citrine Informatics functionality.