schrodinger.application.jaguar.macro_pka.kernel_types module¶

Portable value types for the Macro-pKa numerical kernel.

These types define the serialization contract shared by the canonical Jaguar Python implementation and its embedded JavaScript report port.

class schrodinger.application.jaguar.macro_pka.kernel_types.Species(charge: int, parent_id: int, species_id: int, energy_hartree: float, source_ordinal: int)¶

Bases: object

charge: int¶

parent_id: int¶

species_id: int¶

energy_hartree: float¶

source_ordinal: int¶

__init__(charge: int, parent_id: int, species_id: int, energy_hartree: float, source_ordinal: int) → None¶

class schrodinger.application.jaguar.macro_pka.kernel_types.MicroKaCandidate(protonated_charge: int, protonated_parent_id: int, protonated_species_id: int, deprotonated_parent_id: int, deprotonated_species_id: int, ka: float, pair_energy_kcal_per_mol: float, proton_count: int)¶

Bases: object

protonated_charge: int¶

protonated_parent_id: int¶

protonated_species_id: int¶

deprotonated_parent_id: int¶

deprotonated_species_id: int¶

ka: float¶

pair_energy_kcal_per_mol: float¶

proton_count: int¶

__init__(protonated_charge: int, protonated_parent_id: int, protonated_species_id: int, deprotonated_parent_id: int, deprotonated_species_id: int, ka: float, pair_energy_kcal_per_mol: float, proton_count: int) → None¶

class schrodinger.application.jaguar.macro_pka.kernel_types.Input(species: tuple[Species, ...], candidates: tuple[MicroKaCandidate, ...], energy_window_kcal_per_mol: float, boltzmann_kt_hartree: float)¶

Bases: object

Complete portable input for one Macro-pKa candidate table.

The values are serialized as compact arrays for the JavaScript report. Molecular identities and presentation metadata deliberately remain outside this numerical object.

species: tuple[Species, ...]¶

candidates: tuple[MicroKaCandidate, ...]¶

energy_window_kcal_per_mol: float¶

boltzmann_kt_hartree: float¶

as_json_data() → dict¶: Return the compact JSON input consumed by the report evaluator.

__init__(species: tuple[Species, ...], candidates: tuple[MicroKaCandidate, ...], energy_window_kcal_per_mol: float, boltzmann_kt_hartree: float) → None¶