schrodinger.application.steps.basesteps module

class schrodinger.application.steps.basesteps.LoggerMixin(*args, **kwargs)

Bases: object

A mixin for stepper._BaseStep to allow debugging information about every input and output that is processed

__init__(*args, **kwargs)

reduceFunction(inputs)

class schrodinger.application.steps.basesteps.MolReduceStep(*args, **kwargs)

Bases: MolMolMixin, ReduceStep

class schrodinger.application.steps.basesteps.MolMapStep(*args, **kwargs)

Bases: LoggerMixin, MolReduceStep

class schrodinger.application.steps.basesteps.MaeReduceStep(*args, **kwargs)

Bases: MaeMaeMixin, ReduceStep

class schrodinger.application.steps.basesteps.MaeMapStep(*args, **kwargs)

Bases: LoggerMixin, MaeReduceStep

class schrodinger.application.steps.basesteps.OptionalStepsMixin

Bases: object

A mixin that provides optional steps for a Workflow class.

Whether the step is optional is determined by the OPTIONAL_SETTINGS_MAP, a dictionary with step classes as the key and the bool settings attributes as the value.

E.g.:

class ExampleOptionalStepChain(OptionalStepMixin, MolMolWorkflow):
    STEPS = (filters.UniqueSmilesFilter, filters.SmartsFilter,
             filters.PropertyFilter)

    OPTIONAL_SETTINGS_MAP = {filters.SmartsFilter: 'smarts_filter'}

    class Settings(parameters.CompoundParam):
        smarts_filter: bool = False

OPTIONAL_SETTINGS_MAP = {}

buildChain()

class schrodinger.application.steps.basesteps.Workflow(*args, **kwargs)

Bases: Chain

A chain of steps.

To define which steps should be present, populate the STEPS variable.

STEPS = ()

buildChain()

This method must be implemented by subclasses to build the chain. The chain is built by modifying self.steps. The chain’s composition may be dependent on self.settings.

class schrodinger.application.steps.basesteps.MolMolWorkflow(*args, **kwargs)

Bases: MolMolMixin, Workflow

class schrodinger.application.steps.basesteps.MolMaeWorkflow(*args, **kwargs)

Bases: MolInMixin, MaeOutMixin, Workflow

class schrodinger.application.steps.basesteps.MaeMaeWorkflow(*args, **kwargs)

Bases: MaeMaeMixin, Workflow

class schrodinger.application.steps.basesteps.FileMolWorkflow(*args, **kwargs)

Bases: FileInMixin, MolOutMixin, Workflow