gt4sd.properties.scorer module

Summary

Classes:

MoleculePropertyPredictorScorer	Property Predictor Scorer for molecules.
PropertyPredictorScorer	Property Predictor Scorer.
ProteinPropertyPredictorScorer	Property Predictor Scorer for protein.

Reference

class PropertyPredictorScorer(name, scoring_function, target)

Bases: DistanceScorer

Property Predictor Scorer.

__init__(name, scoring_function, target)

Scoring function that calculates a generic score for a property.

Parameters

• name (str) – name of the property to score. Needed for validation.

• scoring_function (PropertyPredictor) – callable scoring function.

• target (Union[float, int]) – target score that will be used to get the distance to the score of a molecule or protein (not be confused with parameters[“target”]).

score(sample)

Generates a score for a given molecule or protein.

Parameters

sample (str) – molecule or protein.

Return type

float

Returns

A score for the given molecule or protein.

score_list(sample_list)

Generates a list of scores for a given molecule or protein list.

Parameters

samples_list – A List of molecules or proteins.

Return type

List[float]

Returns

A List of scores

predictor(sample)

Generates a prediction for a given molecule or protein.

Parameters

sample (str) – molecule or protein.

Return type

Union[float, int]

Returns

A score for the given SMILES

validate_input(sample, property_name)

Validates the sample in input. If self.name is a property available for molecules, check that sample is a SMILES. If self.name is a property available for proteins, check that sample is a protein.

Parameters

sample (str) – molecule or protein.

Raises

ValueError – if the sample is not a valid SMILES or protein given a certain property.

Return type

None

Returns

True if the input is valid.

__doc__ = 'Property Predictor Scorer.'

__module__ = 'gt4sd.properties.scorer'

class MoleculePropertyPredictorScorer(name, scoring_function, target)

Bases: PropertyPredictorScorer

Property Predictor Scorer for molecules.

__init__(name, scoring_function, target)

Scoring function that calculates a generic score for a property in molecules.

Parameters

• name (str) – name of the property to score.

• scoring_function (PropertyPredictor) – callable scoring function.

• target (Union[float, int]) – target score that will be used to get the distance to the score of a molecule or protein (not be confused with parameters[“target”]).

__annotations__ = {}

__doc__ = 'Property Predictor Scorer for molecules.'

__module__ = 'gt4sd.properties.scorer'

class ProteinPropertyPredictorScorer(name, scoring_function, target)

Bases: PropertyPredictorScorer

Property Predictor Scorer for protein.

__init__(name, scoring_function, target)

Scoring function that calculates a generic score for a property in proteins.

Parameters

• name (str) – name of the property to score.

• scoring_function (PropertyPredictor) – callable scoring function.

• target (Union[float, int]) – target score that will be used to get the distance to the score of a molecule or protein (not be confused with parameters[“target”]).

__annotations__ = {}

__doc__ = 'Property Predictor Scorer for protein.'

__module__ = 'gt4sd.properties.scorer'