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¶

Base class for all Param classes. A Param is a descriptor for storing data, which means that a single Param instance will manage the data values for multiple instances of the class that owns it. Example:

class Coord(CompoundParam):
    x: int
    y: int

An instance of the Coord class can be created normally, and Params can be accessed as normal attributes:

coord = Coord()
coord.x = 4

When a Param value is set, the valueChanged signal is emitted. Params can be serialized and deserialized to and from JSON. Params can also be nested:

class Atom(CompoundParam):
    coord: Coord
    element: str

score: float¶

Base class for all Param classes. A Param is a descriptor for storing data, which means that a single Param instance will manage the data values for multiple instances of the class that owns it. Example:

class Coord(CompoundParam):
    x: int
    y: int

An instance of the Coord class can be created normally, and Params can be accessed as normal attributes:

coord = Coord()
coord.x = 4

When a Param value is set, the valueChanged signal is emitted. Params can be serialized and deserialized to and from JSON. Params can also be nested:

class Atom(CompoundParam):
    coord: Coord
    element: str

molChanged¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

molReplaced¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

scoreChanged¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

scoreReplaced¶

pyqtSignal(*types, name: str = …, revision: int = …, arguments: Sequence = …) -> PYQT_SIGNAL

types is normally a sequence of individual types. Each type is either a type object or a string that is the name of a C++ type. Alternatively each type could itself be a sequence of types each describing a different overloaded signal. name is the optional C++ name of the signal. If it is not specified then the name of the class attribute that is bound to the signal is used. revision is the optional revision of the signal that is exported to QML. If it is not specified then 0 is used. arguments is the optional sequence of the names of the signal’s arguments.

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.