schrodinger.application.jaguar.macro_pka.constants module

class schrodinger.application.jaguar.macro_pka.constants.DFTProtocolChoices

Bases: StrEnum

B3LYP = 'B3LYP'

M062X = 'M06-2X'

B3LYP_DRACO = 'B3LYP-DRACO'

class schrodinger.application.jaguar.macro_pka.constants.MLFFProtocolChoices

Bases: StrEnum

QRNN = 'QRNN'

MPNICE_ALPB = 'MPNICE_ALPB'

MPNICE_PBF = 'MPNICE_PBF'

class schrodinger.application.jaguar.macro_pka.constants.ProtocolChoices

Bases: StrEnum

B3LYP = 'B3LYP'

M062X = 'M06-2X'

B3LYP_DRACO = 'B3LYP-DRACO'

QRNN = 'QRNN'

MPNICE_ALPB = 'MPNICE_ALPB'

MPNICE_PBF = 'MPNICE_PBF'