schrodinger.application.jaguar.esol_constants module

Holds constants used in various E-Sol files

class schrodinger.application.jaguar.esol_constants.BasisDefaults

Bases: StrEnum

CPU_GEOPT = 'LACVP*'

CPU_SPE = 'LACVP**'

GPU_GEOPT = 'def2-SVP'

GPU_SPE = 'def2-TZVP'

class schrodinger.application.jaguar.esol_constants.FunctionalDefaults

Bases: StrEnum

GEOPT = 'B3LYP'

SPE = 'M06-2X'

class schrodinger.application.jaguar.esol_constants.SolvationDefaults

Bases: StrEnum

CPU_SPE = 'PBF'

GPU_SPE = 'DracoSMD'

class schrodinger.application.jaguar.esol_constants.ConfFilters

Bases: StrEnum

Enum for the different conformer filters available in Esol.

QRNN = 'QRNN'

MLFF = 'MLFF'

XTB = 'XTB'

NONE = 'NONE'