schrodinger.energy module

schrodinger::energy C++ wrappers

class schrodinger.energy.MonoMetalComplexType

Bases: object

LFMM = 0

AOM = 1

MORSE = 2

DUMMY = 3

class schrodinger.energy.MetalForceFieldComponent

Bases: object

LIGAND_FIELD = 0

CHARGE_TRANSFER = 1

class schrodinger.energy.ANIModel

Bases: object

SCHRODINGER = 1

ANI_1CCX = 2

DESMOND = 3

class schrodinger.energy.ANIPrecision

Bases: object

SINGLE = 4

DOUBLE = 8

class schrodinger.energy.Solvent

Bases: object

NONE = 0

H2O = 1

class schrodinger.energy.SolventModel

Bases: object

GBSA = 1

ALPB = 0

COSMO = 2

class schrodinger.energy.QRNNModel

Bases: object

DIRECT_2022_1 = 1

DELTA_2022_1 = 2

DELTA_TRANSFER_2022_1 = 3

DIRECT_TRANSFER_2022_3 = 4