schrodinger.application.steps.dataclasses module

Data classes to be used as input/output objects for steps and their associated serializers which may be used when batching those steps.

exception schrodinger.application.steps.dataclasses.StepsError

Bases: RuntimeError

class schrodinger.application.steps.dataclasses.MolToSmilesSerializer

Bases: schrodinger.stepper.stepper.Serializer

A serializer using RDKit’s canonical SMILES of the Mol as the serialized form.

DataType

alias of rdkit.Chem.rdchem.Mol

deserialize(fname)

Read in items from fname. :type fname: str :rtype: iterable[self.DataType]

fromString(smiles_str)

toString(output_mol)

class schrodinger.application.steps.dataclasses.MolInMixin

Bases: object

Input

alias of rdkit.Chem.rdchem.Mol

InputSerializer

alias of schrodinger.application.steps.dataclasses.MolToSmilesSerializer

class schrodinger.application.steps.dataclasses.MolOutMixin

Bases: object

Output

alias of rdkit.Chem.rdchem.Mol

OutputSerializer

alias of schrodinger.application.steps.dataclasses.MolToSmilesSerializer

class schrodinger.application.steps.dataclasses.MolMolMixin

Bases: schrodinger.application.steps.dataclasses.MolInMixin, schrodinger.application.steps.dataclasses.MolOutMixin

class schrodinger.application.steps.dataclasses.ScoredMol(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

mol: rdkit.Chem.rdchem.Mol

A parameter of the class.

score: float

A parameter of the class.

molChanged

A pyqtSignal emitted by instances of the class.

molReplaced

A pyqtSignal emitted by instances of the class.

scoreChanged

A pyqtSignal emitted by instances of the class.

scoreReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.steps.dataclasses.ScoredMolSerializer

Bases: schrodinger.stepper.stepper.Serializer

A serializer using RDKit’s canonical SMILES of the Mol and the score value string separated by a ‘,’ as the serialized form.

DataType

alias of schrodinger.application.steps.dataclasses.ScoredMol

SEPARATOR = ','

toString(scored_mol)

fromString(scored_mol_str)

class schrodinger.application.steps.dataclasses.ScoredMolInMixin

Bases: object

Input

alias of schrodinger.application.steps.dataclasses.ScoredMol

InputSerializer

alias of schrodinger.application.steps.dataclasses.ScoredMolSerializer

class schrodinger.application.steps.dataclasses.ScoredMolOutMixin

Bases: object

Output

alias of schrodinger.application.steps.dataclasses.ScoredMol

OutputSerializer

alias of schrodinger.application.steps.dataclasses.ScoredMolSerializer

class schrodinger.application.steps.dataclasses.ScorerMixin

Bases: object

Input

alias of rdkit.Chem.rdchem.Mol

InputSerializer

alias of schrodinger.application.steps.dataclasses.MolToSmilesSerializer

Output

alias of schrodinger.application.steps.dataclasses.ScoredMol

OutputSerializer

alias of schrodinger.application.steps.dataclasses.ScoredMolSerializer

class schrodinger.application.steps.dataclasses.MaeInMixin

Bases: object

Input

alias of schrodinger.structure._structure.Structure

class schrodinger.application.steps.dataclasses.MaeOutMixin

Bases: object

Output

alias of schrodinger.structure._structure.Structure

class schrodinger.application.steps.dataclasses.MaeMaeMixin

Bases: schrodinger.application.steps.dataclasses.MaeInMixin, schrodinger.application.steps.dataclasses.MaeOutMixin

class schrodinger.application.steps.dataclasses.FileInMixin

Bases: object

Input

alias of schrodinger.stepper.stepper.StepperFile