schrodinger.application.jaguar.qrnn.validation module

QRNN driver input validation and specialized Exceptions

schrodinger.application.jaguar.qrnn.validation.check_conflicts(all_keywords: dict[str, schrodinger.application.jaguar.workflow_keywords.WorkflowKeyword]) → bool

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc, case-by-case way.

Parameters

all_keywords – all the qrnn keywords set

Raises

WorkflowKeywordConflictError – if conflicting values found.

Returns

True otherwise

schrodinger.application.jaguar.qrnn.validation.validate_structures(spec)

Perform a check to ensure that charge/multiplicity are consistent for all structures passed to QRNN.

Parameters

spec (QRNNInput) – QRNN input instance

Raise

WorkflowConservationError if any test fails.