schrodinger.application.models.library.library module

class schrodinger.application.models.library.library.Library(client: AbstractLibraryClient)

Bases: object

High-level library API providing composite operations and access to model trees for querying and validation.

__init__(client: AbstractLibraryClient)

Initialize the library with a client for CRUD operations.

Parameters:

client – The library client for CRUD operations

getAllExecutionRecords() → list[ExecutionRecord]

Get all execution records in the library.

Returns:

List of all execution records

getModelTree(model_def: ModelDefinition) → ModelTree

Get the ModelTree for a given model definition.

Parameters:

model_def – The model definition

Returns:

The corresponding ModelTree

Raises:

ValueError – If no ModelTree is found for the definition

getDefinitions() → list[ModelDefinition]

List all model definitions in the library.

Returns:

List of all model definitions

refresh() → None

getDefinitionVersions(def_id: str) → list[ModelDefinition]

Get all versions of a definition.

Parameters:

def_id – The definition ID

Returns:

List of all versions of the definition

getConfigurationVersions(config_id: str) → list[ModelConfiguration]

Get all versions of a configuration.

Parameters:

config_id – The configuration ID

Returns:

List of all versions of the configuration

recordModelExecution(composite_model: CompositeModel, start_time: datetime, end_time: datetime) → ExecutionRecord

Record execution of a composite model.

Creates an execution record with metadata from the composite model and timestamps, then stores it in the library.

Parameters:

• composite_model – The executed composite model

• start_time – When execution started

• end_time – When execution ended

Returns:

The created execution record

Raises:

• ValueError – If start_time is after end_time

• ExecutionRecordExistsError – If a record with the same ID already exists

createDefinition(model_def: ModelDefinition) → ModelDefinition

Create a new definition in the library.

Parameters:

model_def – The model definition to create

Returns:

The created definition

Raises:

ModelExistsError – If a definition with the same ID and version already exists

updateDefinition(model_def: ModelDefinition) → ModelDefinition

Update an existing definition in the library.

Parameters:

model_def – The model definition to update

Returns:

The updated definition

Raises:

ModelNotFoundError – If the definition ID is not found

createConfiguration(model_config: ModelConfiguration) → ModelConfiguration

Create a new configuration in the library.

Parameters:

model_config – The model configuration to create

Returns:

The created configuration

Raises:

ModelExistsError – If a configuration with the same ID and version already exists

updateConfiguration(model_config: ModelConfiguration) → ModelConfiguration

Update an existing configuration in the library.

Parameters:

model_config – The model configuration to update

Returns:

The updated configuration

Raises:

• ModelNotFoundError – If the configuration ID is not found

• UpdateVersionError – If the new version is less than the current highest version

createExecutionRecord(record: ExecutionRecord) → ExecutionRecord

Create a new execution record in the library.

Parameters:

record – The execution record to create

Returns:

The created execution record

Raises:

ExecutionRecordExistsError – If a record with the same ID already exists

getExecutionRecord(record_id: str) → ExecutionRecord

Get an execution record from the library.

Parameters:

record_id – The execution record ID

Returns:

The execution record

Raises:

ExecutionRecordNotFoundError – If the record is not found

getCurrentUser() → str

Get the current user’s username.

Returns:

The current user’s username

getAllExecutionRecordIds() → list[str]

Get all execution record IDs in the library.