schrodinger.application.vss.control module¶

class schrodinger.application.vss.control.ShapeControl(*, n_report, shape_type, query=None)¶

Bases: object

NAME = 'shape'¶

SCHEMA = <voluptuous.Schema object>¶

__init__(*, n_report, shape_type, query=None)¶

property input_files¶

class schrodinger.application.vss.control.GlideControl(*, n_report, grid, extra_sif_keywords=None, reflig=None)¶

Bases: object

NAME = 'glide'¶

SCHEMA = <voluptuous.Schema object>¶

__init__(*, n_report, grid, extra_sif_keywords=None, reflig=None)¶

property input_files¶

class schrodinger.application.vss.control.GlideALControl(*, n_report, grid, training_time, extra_sif_keywords=None)¶

Bases: object

NAME = 'glide_al'¶

SCHEMA = <voluptuous.Schema object>¶

__init__(*, n_report, grid, training_time, extra_sif_keywords=None)¶

property input_files¶

class schrodinger.application.vss.control.LigandMLControl(*, n_report, training_time)¶

Bases: object

NAME = 'ligand_ml'¶

SCHEMA = <voluptuous.Schema object>¶

__init__(*, n_report, training_time)¶

property input_files¶

class schrodinger.application.vss.control.DiseControl(*, seed, similarity)¶

Bases: object

NAME = 'dise'¶

SCHEMA = <voluptuous.Schema object>¶

__init__(*, seed, similarity)¶

class schrodinger.application.vss.control.RunnerControl(*, jobname=None, databases=None, dise=None, actives=None, decoys=None, shape=None, glide=None, glide_al=None, ligand_ml=None, **kwargs)¶

Bases: object

__init__(*, jobname=None, databases=None, dise=None, actives=None, decoys=None, shape=None, glide=None, glide_al=None, ligand_ml=None, **kwargs)¶

property input_files¶

schrodinger.application.vss.control.get_control_from_dict(data)¶

Instantiates RunnerControl from a dictionary that conforms to the CONTROL_FILE_SCHEMA.

Parameters: data (dict) – Control dictionary.
Returns: Run specification.
Return type: RunnerControl

schrodinger.application.vss.control.get_control_from_file(filename)¶

Reads and parses a “control” file, validates schema, instantiates “run specification”.

Parameters: filename (str) – Filename.
Returns: Run specification.
Return type: RunnerControl