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)

Bases: object

NAME = 'glide'

SCHEMA = <voluptuous.Schema object>

__init__(*, n_report, grid)

property input_files

class schrodinger.application.vss.control.GlideALControl(*, n_report, grid, training_time)

Bases: object

NAME = 'glide_al'

SCHEMA = <voluptuous.Schema object>

__init__(*, n_report, grid, training_time)

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