schrodinger.application.steps.scorers module

class schrodinger.application.steps.scorers.PropertyScorer(*args, **kwargs)

Bases: schrodinger.application.steps.dataclasses.ScorerMixin, schrodinger.application.steps.basesteps.MolReduceStep

Yield scored molecules where the score is the property value.

The property in the settings is the descriptor name of the property, e.g., ‘MVCorrMW’ or ‘r_rdkit_MolWt’.

class Settings(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

property: str

A parameter of the class.

propertyChanged

A pyqtSignal emitted by instances of the class.

propertyReplaced

A pyqtSignal emitted by instances of the class.

validateSettings()

Check whether the step settings are valid and return a list of SettingsError and SettingsWarning to report any invalid settings. Default implementation checks that all stepper files are set to valid file paths.

Return type

list[TaskError or TaskWarning]

reduceFunction(inputs)

The main computation for this step. This function should take in a iterable of inputs and return an iterable of outputs.

Example:

def reduceFunction(self, words):
    # Find all unique words
    seen_words = set()
    for word in words:
        if word not in seen_words:
            seen_words.add(word)
            yield word

class schrodinger.application.steps.scorers.LigandMLScorer(*args, **kwargs)

Bases: schrodinger.application.steps.dataclasses.ScorerMixin, schrodinger.application.steps.basesteps.MolReduceStep

Yield scored molecules where the score is the value predicted by the model.

The only setting is the required ml_file: the path to the ML qzip file.

class Settings(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ml_file: schrodinger.stepper.stepper.StepperFile

A parameter of the class.

validate_model: bool

A parameter of the class.

ml_fileChanged

A pyqtSignal emitted by instances of the class.

ml_fileReplaced

A pyqtSignal emitted by instances of the class.

validate_modelChanged

A pyqtSignal emitted by instances of the class.

validate_modelReplaced

A pyqtSignal emitted by instances of the class.

validateSettings(what='ml_file')

Check whether the step settings are valid and return a list of SettingsError and SettingsWarning to report any invalid settings. Default implementation checks that all stepper files are set to valid file paths.

Return type

list[TaskError or TaskWarning]

reduceFunction(inputs)

The main computation for this step. This function should take in a iterable of inputs and return an iterable of outputs.

Example:

def reduceFunction(self, words):
    # Find all unique words
    seen_words = set()
    for word in words:
        if word not in seen_words:
            seen_words.add(word)
            yield word