schrodinger.application.desmond.msj_defaults module¶

Module containing default MSJ templates (in sea-readable string formats), as well as classes used for defining and storing Tags.

class schrodinger.application.desmond.msj_defaults.DEFAULT_SETTING¶

Bases: object

MD = <schrodinger.utils.sea.sea.Map object>¶

MINIMIZE = <schrodinger.utils.sea.sea.Map object>¶

BROWNIE_MINIMIZE = <schrodinger.utils.sea.sea.Map object>¶

REMD = <schrodinger.utils.sea.sea.Map object>¶

META = <schrodinger.utils.sea.sea.Map object>¶

VRUN = <schrodinger.utils.sea.sea.Map object>¶

REINIT = <schrodinger.utils.sea.sea.Map object>¶

CONCAT = <schrodinger.utils.sea.sea.Map object>¶

GCMC = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_MD = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_MINIMIZE = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_BROWNIE_MINIMIZE = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_REMD = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_META = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_VRUN = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_REINIT = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_CONCAT = <schrodinger.utils.sea.sea.Map object>¶

VALIDATE_GCMC = <schrodinger.utils.sea.sea.Map object>¶

schrodinger.application.desmond.msj_defaults.tag_sim_map(map, sim_tag_spec, **kwargs)¶

class schrodinger.application.desmond.msj_defaults.TagSpec(tag, remove_keys=())¶

Bases: object

Represents a tag and its associated keys

__init__(tag, remove_keys=())¶

class schrodinger.application.desmond.msj_defaults.TAG_SPECS¶

Bases: object

md = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

minimize = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

brownie_minimize = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

remd = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

meta = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

vrun = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

reinit = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

concat = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶

gcmc = <schrodinger.application.desmond.msj_defaults.TagSpec object>¶