schrodinger.application.jaguar.macro_pka_validation module

Macro-pKa keywords input validation and specialized Exceptions

schrodinger.application.jaguar.macro_pka_validation.check_conflicts(kwd: WorkflowKeyword, all_keywords: dict[str, WorkflowKeyword]) → bool

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

Parameters:

  • kwd – reference Macro-pKa keyword

  • all_keywords – all the other Macro-pKa keywords set, indexed by name

:raise WorkflowKeywordConflictError if conflicting values found.

schrodinger.application.jaguar.macro_pka_validation.validate_structures(spec)

Perform a check to ensure that charge/multiplicity are consistent.

Parameters:

spec (MacroKaInput) – Macro-pKa input instance

Raise:

WorkflowConservationError if any test fails.