schrodinger.tasks.ldtasks module¶
- class schrodinger.tasks.ldtasks.SdfFile(value='', *args, **kwargs)¶
- class schrodinger.tasks.ldtasks.EntityFile(value='', *args, **kwargs)¶
- class schrodinger.tasks.ldtasks.LDColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.tasks.TaskFile
Base class for columns input in LDTask. It inherits from TaskFile because it represents a CSV file that LD will provide to the model as input. Subclasses should implement the _parseRow method to parse the row read from the CSV file to the appropriate data type and override ColumnDataType to specify the data type of the column. Also, subclasses should implement getFilesForJobControl to return a list of file paths that should be registered with job control.
Any LDColumn subclass added to the LDTask input will automatically create a parameter on the input row with the same name. The parameter will be a list of the data corresponding to that input row’s corporate ID. Example usage in ldtask:
class MyTask(LDTask): class Input(LDInput): poses: PoseColumn structures: StructureColumn def mainLDFunction(self): for input_row in self.getInputRows(): output_row = self.makeAndAddOutputRow(input_row) # We can now access the poses and structures column input # as parameters on the input row output_row.result = input_row.poses[0].ligand.num_atoms output_row.res_str = input_row.structures[0].title
- ColumnDataType¶
alias of
Any
- getFilesForJobControl() list[str] ¶
Return a list of file paths apart from the file itself that should be registered with job control.
- getDataForCorpID(corp_id: str) list[Any] ¶
Return the data for the given corporate ID.
- class schrodinger.tasks.ldtasks.IntColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.LDColumn
Column that contains integer data.
- ColumnDataType¶
alias of
int
- class schrodinger.tasks.ldtasks.RealColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.LDColumn
Column that contains float data.
- ColumnDataType¶
alias of
float
- class schrodinger.tasks.ldtasks.StringColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.LDColumn
Column that contains string data.
- ColumnDataType¶
alias of
str
- class schrodinger.tasks.ldtasks.PoseColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.LDColumn
Column that contains pose data.
- class Pose(ligand: schrodinger.structure._structure.Structure, receptor: schrodinger.structure._structure.Structure)¶
Bases:
object
- __init__(ligand: schrodinger.structure._structure.Structure, receptor: schrodinger.structure._structure.Structure)¶
- ColumnDataType¶
- getFilesForJobControl() List[str] ¶
Return a list of file paths apart from the file itself that should be registered with job control.
- class schrodinger.tasks.ldtasks.FileColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.LDColumn
Column that contains file data.
- ColumnDataType¶
alias of
str
- getFilesForJobControl() List[str] ¶
Return a list of file paths apart from the file itself that should be registered with job control.
- class schrodinger.tasks.ldtasks.StructureColumn(value='', *args, **kwargs)¶
Bases:
schrodinger.tasks.ldtasks.FileColumn
Column that contains structure data.
- ColumnDataType¶
- class schrodinger.tasks.ldtasks.LDInputRow(*, corp_id: str, ligand: schrodinger.structure._structure.Structure)¶
Bases:
object
- corp_id: str¶
- __init__(*, corp_id: str, ligand: schrodinger.structure._structure.Structure) None ¶
- class schrodinger.tasks.ldtasks.LDInput(*args, _param_type=<object object>, **kwargs)¶
Bases:
schrodinger.models.parameters.CompoundParam
Base input class for ldtasks. Subclass to add additional input parameters or to override the type of
ld_input_file
. These inputs will automatically be transformed into the correct input for Live design protocols built from the task.- Variables
ld_input_file – The input file that will be provided by LiveDesign with data from the LiveReport. This may be an SDF file, a generic entity, etc. You can specify the type of this file by setting the type hint of this parameter to one of the LD input file types.
_column_jc_files – For internal use only. A list of file names contained within all column input params. Popupalating this during preprocessing ensures that all relevant files will be registered with Job Control.
- ld_input_file: schrodinger.tasks.ldtasks.SdfFile¶
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
- ld_input_fileChanged¶
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.
- ld_input_fileReplaced¶
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.tasks.ldtasks.Status(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
schrodinger.models.jsonable.JsonableEnum
- NONE = 'NONE'¶
- DONE = 'DONE'¶
- FAILED = 'FAILED'¶
- class schrodinger.tasks.ldtasks.LDOutputRow(*args, _param_type=<object object>, **kwargs)¶
Bases:
schrodinger.models.parameters.CompoundParam
- corp_id: str¶
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
- status_message: str¶
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
- corp_idChanged¶
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.
- corp_idReplaced¶
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.
- statusChanged¶
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.
- statusReplaced¶
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.
- status_messageChanged¶
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.
- status_messageReplaced¶
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.tasks.ldtasks.ExecutionMode(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶
Bases:
schrodinger.models.jsonable.JsonableEnum
How to execute the ldtask script
- IN_PROCESS = 1¶
- JOB_CONTROL_LOCALHOST = 2¶
- JOB_CONTROL_USER_HOST = 3¶
- class schrodinger.tasks.ldtasks.LDTask(*args, _param_type=<object object>, **kwargs)¶
Bases:
schrodinger.tasks.jobtasks.ComboJobTask
- OUTPUT_COLUMN_MAP = []¶
- EXECUTION_MODE = 3¶
- OutputRow¶
- class Output(*args, _param_type=<object object>, **kwargs)¶
Bases:
schrodinger.models.parameters.CompoundParam
- results_csv: schrodinger.tasks.tasks.TaskFile¶
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
- results_csvChanged¶
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.
- results_csvReplaced¶
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.
- getInputRows()¶
Returns a generator of InputRow objects that are read in from the input files from LD.
Override this method to customize how inputs are read in.
- makeAndAddOutputRow(from_input_row: Optional[schrodinger.tasks.ldtasks.LDInputRow] = None) schrodinger.tasks.ldtasks.LDOutputRow ¶
Make, add to _output_rows, and return a new LDOutputRow object.
- Parameters
from_input_row – If not None, copy the corporate ID from this row.
- mainFunction()¶
- writeOutputCsv()¶
- calling_contextChanged¶
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.
- calling_contextReplaced¶
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.
- failure_infoChanged¶
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.
- failure_infoReplaced¶
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.
- inputChanged¶
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.
- inputReplaced¶
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.
- job_configChanged¶
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.
- job_configReplaced¶
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.
- max_progressChanged¶
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.
- max_progressReplaced¶
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.
- nameChanged¶
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.
- nameReplaced¶
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.
- output: parameters.CompoundParam¶
- outputChanged¶
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.
- outputReplaced¶
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.
- progressChanged¶
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.
- progressReplaced¶
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.
- progress_stringChanged¶
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.
- progress_stringReplaced¶
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.
- statusChanged¶
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.
- statusReplaced¶
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.
- schrodinger.tasks.ldtasks.get_vartype_enum(type_hint)¶
Given a Python type hint, return an LD vartype suitable for use in a ModelTemplateVar or ModelCommand
- schrodinger.tasks.ldtasks.get_return_type_enum(type_hint)¶
Given a Python type hint, return the LD var type for use in a ModelReturn
- schrodinger.tasks.ldtasks.make_protocol(TaskClass: type[schrodinger.tasks.ldtasks.LDTask], name: Optional[str] = None, description: Optional[str] = None)¶
- schrodinger.tasks.ldtasks.make_model(task_instance: schrodinger.tasks.ldtasks.LDTask, name: Optional[str] = None, description: Optional[str] = None)¶
- schrodinger.tasks.ldtasks.change_bool_flags_to_accept_int(TaskClass: type[schrodinger.tasks.ldtasks.LDTask], args_by_subparam)¶
Change bool flags to accept integer values and convert them back to bool since LD doesn’t support boolean template vars.
- schrodinger.tasks.ldtasks.make_main(TaskClass: type[schrodinger.tasks.ldtasks.LDTask])¶
- schrodinger.tasks.ldtasks.make_get_job_spec_from_args(TaskClass: type[schrodinger.tasks.ldtasks.LDTask])¶
- schrodinger.tasks.ldtasks.run_model(model: ldclient.models.Model, live_report: ldclient.models.LiveReport, timeout: int = 50) Any ¶
Run a model on the first entry of a live report and return the results.
- Parameters
model – The model to run
live_report – The live report to run the model on
timeout – The maximum time to wait for the model to finish in seconds
- Raises
RuntimeError – If the model does not finish in the given time
- Returns
The result of the model on the first entry of the live report
- schrodinger.tasks.ldtasks.quicktest_model(model, compounds=None)¶
- schrodinger.tasks.ldtasks.get_corporate_id(st: schrodinger.structure._structure.Structure) Optional[str] ¶
- Parameters
st – a structure
- Returns
the corporate ID for the structure, if any
- schrodinger.tasks.ldtasks.download_and_login_ld_client(host, username, password)¶