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: Serializer

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

DataType¶: alias of 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 Mol

InputSerializer¶: alias of MolToSmilesSerializer

class schrodinger.application.steps.dataclasses.MolOutMixin¶

Bases: object

Output¶: alias of Mol

OutputSerializer¶: alias of MolToSmilesSerializer

class schrodinger.application.steps.dataclasses.MolMolMixin¶: Bases: MolInMixin, MolOutMixin

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

Bases: CompoundParam

mol: 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: 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 ScoredMol

SEPARATOR = ','¶

toString(scored_mol)¶

fromString(scored_mol_str)¶

class schrodinger.application.steps.dataclasses.ScoredMolInMixin¶

Bases: object

Input¶: alias of ScoredMol

InputSerializer¶: alias of ScoredMolSerializer

class schrodinger.application.steps.dataclasses.ScoredMolOutMixin¶

Bases: object

Output¶: alias of ScoredMol

OutputSerializer¶: alias of ScoredMolSerializer

class schrodinger.application.steps.dataclasses.ScorerMixin¶

Bases: object

Input¶: alias of Mol

InputSerializer¶: alias of MolToSmilesSerializer

Output¶: alias of ScoredMol

OutputSerializer¶: alias of ScoredMolSerializer

class schrodinger.application.steps.dataclasses.MaeInMixin¶

Bases: object

Input¶: alias of Structure

class schrodinger.application.steps.dataclasses.MaeOutMixin¶

Bases: object

Output¶: alias of Structure

class schrodinger.application.steps.dataclasses.MaeMaeMixin¶: Bases: MaeInMixin, MaeOutMixin

class schrodinger.application.steps.dataclasses.FileInMixin¶

Bases: object

Input¶: alias of StepperFile