schrodinger.application.livedesign.tasks module

LiveDesign protocol tasks.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.livedesign.tasks.CoreAtomsOptions

Bases: enum.StrEnum

MCS = 'mcs'

ALL_HEAVY = 'all_heavy'

ALL = 'all'

CUSTOM = 'custom'

class schrodinger.application.livedesign.tasks.ExecutionModes

Bases: schrodinger.models.jsonable.JsonableEnum

NONE = 1

UMBRELLA = 'umbrella'

schrodinger.application.livedesign.tasks.run_task(task: schrodinger.tasks.jobtasks.CmdJobTask, task_type: str, safe_access_path: str = None)

Check the task to see if it completed successfully. Will raise a RuntimeError if the job failed or a FileNotFoundError is the output file does not exist. If safe_access_path is given, the path will be locked during the task starting process, usually used for shared OPLS directory.

Parameters

• task – job_utils task object

• task_type – Calculation performed by the task

• safe_access_path – File to check for safe access

schrodinger.application.livedesign.tasks.register_task_output_files(task: schrodinger.tasks.jobtasks.CmdJobTask, backend: schrodinger.job.jobcontrol._Backend | None)

Register the output files of a task with the backend

Parameters

• task – job_utils task object

• backend – Backend object to track output files

schrodinger.application.livedesign.tasks.parse_task_output_ids(task: schrodinger.tasks.jobtasks.CmdJobTask, corp_ids: set)

Get the corporate IDs of the structures remaining in task output and IDs of the structures dropped by task

Parameters

• task – job_utils task object

• corp_ids – Set of corporate IDs of the input structures

class schrodinger.application.livedesign.tasks.LigPrepTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a LigPrep task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ligprep_infile: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ligprep_args: str

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

ligprep_argsChanged

A pyqtSignal emitted by instances of the class.

ligprep_argsReplaced

A pyqtSignal emitted by instances of the class.

ligprep_infileChanged

A pyqtSignal emitted by instances of the class.

ligprep_infileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

dropped_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

dropped_fileChanged

A pyqtSignal emitted by instances of the class.

dropped_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, ligprep_args=None, ligprep_infile=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.LigFilterTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a LigFilter task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

filter_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

filter_fileChanged

A pyqtSignal emitted by instances of the class.

filter_fileReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, filter_file, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.GlideTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a Glide task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

grid_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

glide_infile: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

num_poses: int

A parameter of the class.

ref_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

constraint_type: str

A parameter of the class.

report_strain_energy: str

A parameter of the class.

use_confgenx: str

A parameter of the class.

mcs_timeout_no_skip: str

A parameter of the class.

opls: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

constraint_typeChanged

A pyqtSignal emitted by instances of the class.

constraint_typeReplaced

A pyqtSignal emitted by instances of the class.

glide_infileChanged

A pyqtSignal emitted by instances of the class.

glide_infileReplaced

A pyqtSignal emitted by instances of the class.

grid_fileChanged

A pyqtSignal emitted by instances of the class.

grid_fileReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

mcs_timeout_no_skipChanged

A pyqtSignal emitted by instances of the class.

mcs_timeout_no_skipReplaced

A pyqtSignal emitted by instances of the class.

num_posesChanged

A pyqtSignal emitted by instances of the class.

num_posesReplaced

A pyqtSignal emitted by instances of the class.

oplsChanged

A pyqtSignal emitted by instances of the class.

oplsReplaced

A pyqtSignal emitted by instances of the class.

ref_fileChanged

A pyqtSignal emitted by instances of the class.

ref_fileReplaced

A pyqtSignal emitted by instances of the class.

report_strain_energyChanged

A pyqtSignal emitted by instances of the class.

report_strain_energyReplaced

A pyqtSignal emitted by instances of the class.

use_confgenxChanged

A pyqtSignal emitted by instances of the class.

use_confgenxReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

csv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

parsed_inp_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

skip_csv: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

keyword_dict: dict

A parameter of the class.

csv_fileChanged

A pyqtSignal emitted by instances of the class.

csv_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

keyword_dictChanged

A pyqtSignal emitted by instances of the class.

keyword_dictReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

parsed_inp_fileChanged

A pyqtSignal emitted by instances of the class.

parsed_inp_fileReplaced

A pyqtSignal emitted by instances of the class.

skip_csvChanged

A pyqtSignal emitted by instances of the class.

skip_csvReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

FormatInpFile()

Parse the Glide input file and combine command line arguments and Glide defaults into a final validated Glide input file

classmethod create_task(task_name, ligands_file, grid_file, glide_infile, num_poses, ref_file=None, constraint_type=None, report_strain_energy=None, use_confgenx=None, mcs_timeout_no_skip=None, opls=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.AlignLigandsTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create an align_ligands task using in the input, output and job settings. The alignment_args is a list of arguments that align_ligands takes

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

alignment_args: str

A parameter of the class.

alignment_argsChanged

A pyqtSignal emitted by instances of the class.

alignment_argsReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, alignment_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.FlexAlignTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a flex_align task using in the input, output and job settings. The alignment_args is a list of arguments that align_ligands takes

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

refligs_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

flex_align_args: str

A parameter of the class.

flex_align_argsChanged

A pyqtSignal emitted by instances of the class.

flex_align_argsReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

refligs_fileChanged

A pyqtSignal emitted by instances of the class.

refligs_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, refligs_file, flex_align_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.TugAlignTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a tug_align task using in the input, output and job settings

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ref_ligand_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

tug_align_args: str

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

ref_ligand_fileChanged

A pyqtSignal emitted by instances of the class.

ref_ligand_fileReplaced

A pyqtSignal emitted by instances of the class.

tug_align_argsChanged

A pyqtSignal emitted by instances of the class.

tug_align_argsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, ref_ligand_file, tug_align_args=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.EpikClassicTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create an Epik Classic task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

epik_classic_infile: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

epik_classic_args: str

A parameter of the class.

epik_classic_argsChanged

A pyqtSignal emitted by instances of the class.

epik_classic_argsReplaced

A pyqtSignal emitted by instances of the class.

epik_classic_infileChanged

A pyqtSignal emitted by instances of the class.

epik_classic_infileReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, epik_classic_args=None, epik_classic_infile=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.EpikTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create an Epik task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

mode: str

A parameter of the class.

epik_args: str

A parameter of the class.

epik_argsChanged

A pyqtSignal emitted by instances of the class.

epik_argsReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

modeChanged

A pyqtSignal emitted by instances of the class.

modeReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, epik_args, mode, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.QikPropTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a QikProp task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

qp_args: str

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

qp_argsChanged

A pyqtSignal emitted by instances of the class.

qp_argsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

mae_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

qp_out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

qp_csv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

qp_qpsa_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

mae_fileChanged

A pyqtSignal emitted by instances of the class.

mae_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

qp_csv_fileChanged

A pyqtSignal emitted by instances of the class.

qp_csv_fileReplaced

A pyqtSignal emitted by instances of the class.

qp_out_fileChanged

A pyqtSignal emitted by instances of the class.

qp_out_fileReplaced

A pyqtSignal emitted by instances of the class.

qp_qpsa_fileChanged

A pyqtSignal emitted by instances of the class.

qp_qpsa_fileReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, qp_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.MemPermTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a Prime Membrane Permeability task using in the input, output and job settings

sub_log_file

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

csv_file

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

permeability_args: str

A parameter of the class.

name: str

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

permeability_argsChanged

A pyqtSignal emitted by instances of the class.

permeability_argsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

sub_log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

csv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

csv_fileChanged

A pyqtSignal emitted by instances of the class.

csv_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

sub_log_fileChanged

A pyqtSignal emitted by instances of the class.

sub_log_fileReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, permeability_args=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.CanvasSearchTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a canvasSearch task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

rule_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

name: str

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

rule_fileChanged

A pyqtSignal emitted by instances of the class.

rule_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

counts_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

counts_fileChanged

A pyqtSignal emitted by instances of the class.

counts_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, rule_file, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.CovDockTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a canvasSearch task using in the input, output and job settings

parser

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

cdock

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

covdock_opts

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

multi_value_keywords

This class can be used to declare a public attribute on a CompoundParam. Declared public attributes can be used without error.

Example usage:

class Coord(CompoundParam):
    x: int
    y: int
    note = NonParamAttribute()

coord = Coord()
coord.note = "hello" # No error

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

receptor_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

covdock_inp_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

cons_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ref_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

cdock_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

reaction_type: str

A parameter of the class.

num_poses: str

A parameter of the class.

core_atoms: str

A parameter of the class.

core_constraint_smarts: str

A parameter of the class.

core_rmsd: str

A parameter of the class.

ligand_smarts_pattern: str

A parameter of the class.

macrocycle: bool

A parameter of the class.

cdock_fileChanged

A pyqtSignal emitted by instances of the class.

cdock_fileReplaced

A pyqtSignal emitted by instances of the class.

cons_fileChanged

A pyqtSignal emitted by instances of the class.

cons_fileReplaced

A pyqtSignal emitted by instances of the class.

core_atomsChanged

A pyqtSignal emitted by instances of the class.

core_atomsReplaced

A pyqtSignal emitted by instances of the class.

core_constraint_smartsChanged

A pyqtSignal emitted by instances of the class.

core_constraint_smartsReplaced

A pyqtSignal emitted by instances of the class.

core_rmsdChanged

A pyqtSignal emitted by instances of the class.

core_rmsdReplaced

A pyqtSignal emitted by instances of the class.

covdock_inp_fileChanged

A pyqtSignal emitted by instances of the class.

covdock_inp_fileReplaced

A pyqtSignal emitted by instances of the class.

ligand_smarts_patternChanged

A pyqtSignal emitted by instances of the class.

ligand_smarts_patternReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

macrocycleChanged

A pyqtSignal emitted by instances of the class.

macrocycleReplaced

A pyqtSignal emitted by instances of the class.

num_posesChanged

A pyqtSignal emitted by instances of the class.

num_posesReplaced

A pyqtSignal emitted by instances of the class.

reaction_typeChanged

A pyqtSignal emitted by instances of the class.

reaction_typeReplaced

A pyqtSignal emitted by instances of the class.

receptor_fileChanged

A pyqtSignal emitted by instances of the class.

receptor_fileReplaced

A pyqtSignal emitted by instances of the class.

ref_fileChanged

A pyqtSignal emitted by instances of the class.

ref_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

parsed_inp_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

grid_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

grid_fileChanged

A pyqtSignal emitted by instances of the class.

grid_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

parsed_inp_fileChanged

A pyqtSignal emitted by instances of the class.

parsed_inp_fileReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

CreateInpFile()

Parse the CovDock input file, updating the settings and write a new inp file

classmethod create_task(task_name, ligands_file, receptor_file, covdock_inp_file, cons_file, ref_file, cdock_file, reaction_type, num_poses, core_atoms, core_constraint_smarts, core_rmsd, ligand_smarts_pattern, macrocycle, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.PrimeMMGBSATask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a prime_mmgbsa task using in the input, output and job settings. The prime_mmgbsa_args is a list of arguments that prime_mmgbsa takes

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

pv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

prime_mmgbsa_args: str

A parameter of the class.

watermap: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

flexdist: float

A parameter of the class.

ntop_poses: int

A parameter of the class.

flexdistChanged

A pyqtSignal emitted by instances of the class.

flexdistReplaced

A pyqtSignal emitted by instances of the class.

ntop_posesChanged

A pyqtSignal emitted by instances of the class.

ntop_posesReplaced

A pyqtSignal emitted by instances of the class.

prime_mmgbsa_argsChanged

A pyqtSignal emitted by instances of the class.

prime_mmgbsa_argsReplaced

A pyqtSignal emitted by instances of the class.

pv_fileChanged

A pyqtSignal emitted by instances of the class.

pv_fileReplaced

A pyqtSignal emitted by instances of the class.

watermapChanged

A pyqtSignal emitted by instances of the class.

watermapReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, pv_file, watermap, flexdist, ntop_poses, prime_mmgbsa_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.LigandStrainTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a ligand_strain task using in the input, output and job settings. The ligand_strain_args is a list of arguments that ligand_strain takes

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligand_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ligand_strain_args: str

A parameter of the class.

ligand_fileChanged

A pyqtSignal emitted by instances of the class.

ligand_fileReplaced

A pyqtSignal emitted by instances of the class.

ligand_strain_argsChanged

A pyqtSignal emitted by instances of the class.

ligand_strain_argsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligand_file, ligand_strain_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.StrainRescoreTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a StrainRescore task using in the input, output and job settings. The strain_rescore_args is a list of arguments that strain_rescore.py takes

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligand_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

strain_rescore_args: str

A parameter of the class.

ligand_fileChanged

A pyqtSignal emitted by instances of the class.

ligand_fileReplaced

A pyqtSignal emitted by instances of the class.

strain_rescore_argsChanged

A pyqtSignal emitted by instances of the class.

strain_rescore_argsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

local_st_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

global_st_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

global_st_fileChanged

A pyqtSignal emitted by instances of the class.

global_st_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

local_st_fileChanged

A pyqtSignal emitted by instances of the class.

local_st_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligand_file, strain_rescore_args, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.RBSSTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a RBSS task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

protein_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

rbss_yaml: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

protein_fileChanged

A pyqtSignal emitted by instances of the class.

protein_fileReplaced

A pyqtSignal emitted by instances of the class.

rbss_yamlChanged

A pyqtSignal emitted by instances of the class.

rbss_yamlReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_csv: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

log_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_csvChanged

A pyqtSignal emitted by instances of the class.

out_csvReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, protein_file, rbss_yaml, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.IFDMDCongenericTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a IFD-MD_congeneric.py task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

pv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

subhost: str

A parameter of the class.

subprocs: int

A parameter of the class.

oplsdir: str

A parameter of the class.

report_full_output_maes: bool

A parameter of the class.

smarts_pattern_overrides: str

A parameter of the class.

lig_titles: list[str]

A parameter of the class.

lig_titlesChanged

A pyqtSignal emitted by instances of the class.

lig_titlesReplaced

A pyqtSignal emitted by instances of the class.

oplsdirChanged

A pyqtSignal emitted by instances of the class.

oplsdirReplaced

A pyqtSignal emitted by instances of the class.

pv_fileChanged

A pyqtSignal emitted by instances of the class.

pv_fileReplaced

A pyqtSignal emitted by instances of the class.

report_full_output_maesChanged

A pyqtSignal emitted by instances of the class.

report_full_output_maesReplaced

A pyqtSignal emitted by instances of the class.

smarts_pattern_overridesChanged

A pyqtSignal emitted by instances of the class.

smarts_pattern_overridesReplaced

A pyqtSignal emitted by instances of the class.

subhostChanged

A pyqtSignal emitted by instances of the class.

subhostReplaced

A pyqtSignal emitted by instances of the class.

subprocsChanged

A pyqtSignal emitted by instances of the class.

subprocsReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, pv_file, subhost=None, subprocs=1, oplsdir=None, report_full_output_maes=False, smarts_pattern_overrides=None, lig_titles=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.MCSDockingTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a MCSDocking task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

grid_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

mcs_docking_in: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

num_poses: int

A parameter of the class.

ref_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

is_multi_receptor: bool

A parameter of the class.

grid_fileChanged

A pyqtSignal emitted by instances of the class.

grid_fileReplaced

A pyqtSignal emitted by instances of the class.

is_multi_receptorChanged

A pyqtSignal emitted by instances of the class.

is_multi_receptorReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

mcs_docking_inChanged

A pyqtSignal emitted by instances of the class.

mcs_docking_inReplaced

A pyqtSignal emitted by instances of the class.

num_posesChanged

A pyqtSignal emitted by instances of the class.

num_posesReplaced

A pyqtSignal emitted by instances of the class.

ref_fileChanged

A pyqtSignal emitted by instances of the class.

ref_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

csv_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

parsed_inp_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

skip_csv: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

csv_fileChanged

A pyqtSignal emitted by instances of the class.

csv_fileReplaced

A pyqtSignal emitted by instances of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

parsed_inp_fileChanged

A pyqtSignal emitted by instances of the class.

parsed_inp_fileReplaced

A pyqtSignal emitted by instances of the class.

skip_csvChanged

A pyqtSignal emitted by instances of the class.

skip_csvReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

FormatInpFile()

Parse the Glide input file and combine command line arguments and Glide defaults into a final validated Glide input file

classmethod create_task(task_name, ligands_file, grid_file, mcs_docking_in, num_poses, ref_file=None, is_multi_receptor=False, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.MultisimTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a multisim task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

msj_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

st_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

config_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

opls_dir: str

A parameter of the class.

execution_mode: schrodinger.application.livedesign.tasks.ExecutionModes

A parameter of the class.

config_fileChanged

A pyqtSignal emitted by instances of the class.

config_fileReplaced

A pyqtSignal emitted by instances of the class.

execution_modeChanged

A pyqtSignal emitted by instances of the class.

execution_modeReplaced

A pyqtSignal emitted by instances of the class.

msj_fileChanged

A pyqtSignal emitted by instances of the class.

msj_fileReplaced

A pyqtSignal emitted by instances of the class.

opls_dirChanged

A pyqtSignal emitted by instances of the class.

opls_dirReplaced

A pyqtSignal emitted by instances of the class.

st_fileChanged

A pyqtSignal emitted by instances of the class.

st_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_cms: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_eaf: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

trj_dir: str

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_cmsChanged

A pyqtSignal emitted by instances of the class.

out_cmsReplaced

A pyqtSignal emitted by instances of the class.

out_eafChanged

A pyqtSignal emitted by instances of the class.

out_eafReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

trj_dirChanged

A pyqtSignal emitted by instances of the class.

trj_dirReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths(execution_mode)

classmethod create_task(task_name, st_file, msj_file, execution_mode, config_file=None, opls_dir=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.EventAnalysisTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.tasks.SubprocessCmdTask

Create a event_analysis.py task using in the input, output and job settings

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

eaf_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

eaf_fileChanged

A pyqtSignal emitted by instances of the class.

eaf_fileReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_png: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

out_pngChanged

A pyqtSignal emitted by instances of the class.

out_pngReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, eaf_file, task_dir=None)

makeCmd()

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.Trj2maeTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.tasks.SubprocessCmdTask

Create a trj2mae.py task using in the input, output and job settings

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

cms_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

trj_dir: str

A parameter of the class.

trj_slice: str

A parameter of the class.

extract_asl: str

A parameter of the class.

align_asl: str

A parameter of the class.

align_aslChanged

A pyqtSignal emitted by instances of the class.

align_aslReplaced

A pyqtSignal emitted by instances of the class.

cms_fileChanged

A pyqtSignal emitted by instances of the class.

cms_fileReplaced

A pyqtSignal emitted by instances of the class.

extract_aslChanged

A pyqtSignal emitted by instances of the class.

extract_aslReplaced

A pyqtSignal emitted by instances of the class.

trj_dirChanged

A pyqtSignal emitted by instances of the class.

trj_dirReplaced

A pyqtSignal emitted by instances of the class.

trj_sliceChanged

A pyqtSignal emitted by instances of the class.

trj_sliceReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, cms_file, trj_dir, trj_slice, extract_asl, align_asl, task_dir=None)

makeCmd()

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.FFBuilderTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a ffbuilder task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligand_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

opls_dir: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

ligand_fileChanged

A pyqtSignal emitted by instances of the class.

ligand_fileReplaced

A pyqtSignal emitted by instances of the class.

opls_dirChanged

A pyqtSignal emitted by instances of the class.

opls_dirReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_dir: str

A parameter of the class.

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_dirChanged

A pyqtSignal emitted by instances of the class.

out_dirReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligand_file, opls_dir=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

getOutputOPLSArchive()

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.

class schrodinger.application.livedesign.tasks.PhaseScreenTask(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.CmdJobTask

Create a Phase screen task using in the input, output and job settings

class JobConfig(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks.JobConfig

driver_host_settings: schrodinger.tasks.jobtasks.HostSettings

A parameter of the class.

driver_host_settingsChanged

A pyqtSignal emitted by instances of the class.

driver_host_settingsReplaced

A pyqtSignal emitted by instances of the class.

host_settingsChanged

A pyqtSignal emitted by instances of the class.

host_settingsReplaced

A pyqtSignal emitted by instances of the class.

jobnameChanged

A pyqtSignal emitted by instances of the class.

jobnameReplaced

A pyqtSignal emitted by instances of the class.

viewnameChanged

A pyqtSignal emitted by instances of the class.

viewnameReplaced

A pyqtSignal emitted by instances of the class.

class Input(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.models.parameters.CompoundParam

ligands_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

hypo_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

phase_args: str

A parameter of the class.

phase_match: str

A parameter of the class.

hypo_fileChanged

A pyqtSignal emitted by instances of the class.

hypo_fileReplaced

A pyqtSignal emitted by instances of the class.

ligands_fileChanged

A pyqtSignal emitted by instances of the class.

ligands_fileReplaced

A pyqtSignal emitted by instances of the class.

phase_argsChanged

A pyqtSignal emitted by instances of the class.

phase_argsReplaced

A pyqtSignal emitted by instances of the class.

phase_matchChanged

A pyqtSignal emitted by instances of the class.

phase_matchReplaced

A pyqtSignal emitted by instances of the class.

class Output(*args, _param_type=<object object>, **kwargs)

Bases: schrodinger.tasks.jobtasks._CmdJobTaskOutput

out_file: schrodinger.tasks.tasks.TaskFile

A parameter of the class.

incorporation_fileChanged

A pyqtSignal emitted by instances of the class.

incorporation_fileReplaced

A pyqtSignal emitted by instances of the class.

log_fileChanged

A pyqtSignal emitted by instances of the class.

log_fileReplaced

A pyqtSignal emitted by instances of the class.

out_fileChanged

A pyqtSignal emitted by instances of the class.

out_fileReplaced

A pyqtSignal emitted by instances of the class.

output_filesChanged

A pyqtSignal emitted by instances of the class.

output_filesReplaced

A pyqtSignal emitted by instances of the class.

setOutputPaths()

classmethod create_task(task_name, ligands_file, hypo_file, phase_args=None, phase_match=None, hostname=None, num_subjobs=None, task_dir=None)

makeCmd()

@overrides: tasks.AbstractCmdTask

Child classes must override.

calling_contextChanged

A pyqtSignal emitted by instances of the class.

calling_contextReplaced

A pyqtSignal emitted by instances of the class.

failure_infoChanged

A pyqtSignal emitted by instances of the class.

failure_infoReplaced

A pyqtSignal emitted by instances of the class.

input: parameters.CompoundParam

A parameter of the class.

inputChanged

A pyqtSignal emitted by instances of the class.

inputReplaced

A pyqtSignal emitted by instances of the class.

job_config: JobConfig

A parameter of the class.

job_configChanged

A pyqtSignal emitted by instances of the class.

job_configReplaced

A pyqtSignal emitted by instances of the class.

max_progressChanged

A pyqtSignal emitted by instances of the class.

max_progressReplaced

A pyqtSignal emitted by instances of the class.

nameChanged

A pyqtSignal emitted by instances of the class.

nameReplaced

A pyqtSignal emitted by instances of the class.

output: parameters.CompoundParam

A parameter of the class.

outputChanged

A pyqtSignal emitted by instances of the class.

outputReplaced

A pyqtSignal emitted by instances of the class.

progressChanged

A pyqtSignal emitted by instances of the class.

progressReplaced

A pyqtSignal emitted by instances of the class.

progress_stringChanged

A pyqtSignal emitted by instances of the class.

progress_stringReplaced

A pyqtSignal emitted by instances of the class.

statusChanged

A pyqtSignal emitted by instances of the class.

statusReplaced

A pyqtSignal emitted by instances of the class.