gunshotmatch_pipeline.nist_ms_search

Configuration for pyms_nist_search and NIST MS Search.

Classes:

LazyEngine(config, **kwargs)	Initialize the NIST MS Serch engine on demand.
PyMSNISTSearchCfg(library_path[, user_library])	Configuration for pyms_nist_search.

Functions:

engine_on_demand(config, **kwargs)	Defer initialization of the NIST MS Serch engine until required (if at all).
get_reference_data_for_cas(cas, ...)	Returns the name and mass spectra of the compound with the given CAS number.
nist_ms_search_engine(config, **kwargs)	Initialize the NIST MS Serch engine from pyms_nist_search.

class LazyEngine(config, **kwargs)

Bases: object

Initialize the NIST MS Serch engine on demand.

Parameters

• config (PyMSNISTSearchCfg)

• **kwargs – Keyword arguments for pyms_nist_search.win_engine.Engine

New in version 0.2.0.

Methods:

deinit()

Cleanup the underlying engine and temporary directory.

Attributes:

engine

The NIST MS Search engine.

deinit()

Cleanup the underlying engine and temporary directory.

property engine

The NIST MS Search engine.

The engine is created the first time this property is accessed.

Return type

Engine

class PyMSNISTSearchCfg(library_path, user_library=False)

Bases: Config

Configuration for pyms_nist_search.

Parameters

• library_path (str) – Absolute path to the NIST library (mainlib or user).

• user_library (bool) – True for user libraries; False for the NIST mainlib. Default False.

Attributes:

library_path	Absolute path to the NIST library (mainlib or user).
user_library	True for user libraries; False for the NIST mainlib.

library_path

Type:    str

Absolute path to the NIST library (mainlib or user).

user_library

Type:    bool

True for user libraries; False for the NIST mainlib.

engine_on_demand(config, **kwargs)

Defer initialization of the NIST MS Serch engine until required (if at all).

Parameters

• config (PyMSNISTSearchCfg)

• **kwargs – Keyword arguments for pyms_nist_search.win_engine.Engine

Return type

Iterator[LazyEngine]

New in version 0.2.0.

get_reference_data_for_cas(cas, pyms_nist_search_config)

Returns the name and mass spectra of the compound with the given CAS number.

Parameters

• cas (str)

• pyms_nist_search_config (PyMSNISTSearchCfg)

Return type

Tuple[str, Tuple[List[int], List[float]]]

New in version 0.11.0.

nist_ms_search_engine(config, **kwargs)

Initialize the NIST MS Serch engine from pyms_nist_search.

Parameters

• config (PyMSNISTSearchCfg)

• **kwargs – Keyword arguments for pyms_nist_search.win_engine.Engine

Return type

Iterator[Engine]