schrodinger.energy module¶
schrodinger::energy C++ wrappers
- class schrodinger.energy.MonoMetalComplexType¶
Bases:
object- LFMM = 0¶
- AOM = 1¶
- MORSE = 2¶
- DUMMY = 3¶
- class schrodinger.energy.MetalParameterType¶
Bases:
object- LFMM = 0¶
- AOM = 1¶
- MORSE = 2¶
- FLUC_CT_METAL = 3¶
- FLUC_CT_METAL_SIGMOID = 4¶
- FLUC_CT_LIGAND = 5¶
- class schrodinger.energy.MetalForceFieldComponent¶
Bases:
object- LIGAND_FIELD = 0¶
- CHARGE_TRANSFER = 1¶
- class schrodinger.energy.Solvent¶
Bases:
object- NONE = 0¶
- H2O = 1¶
- ACETONITRILE = 2¶
- ANILINE = 3¶
- BENZENE = 4¶
- CH2CL2 = 5¶
- CHCL3 = 6¶
- CS2 = 7¶
- DMF = 8¶
- DMSO = 9¶
- DIETHYL_ETHER = 10¶
- ETHANOL = 11¶
- ETHYLACETATE = 12¶
- HEXADECANE = 13¶
- HEXANE = 14¶
- NITROMETHANE = 15¶
- OCTANOL = 16¶
- TOLUENE = 17¶
- THF = 18¶
- class schrodinger.energy.QRNNModel¶
Bases:
object- DIRECT_2022_1 = 1¶
- DELTA_2022_1 = 2¶
- DELTA_TRANSFER_2022_1 = 3¶
- DIRECT_TRANSFER_2022_3 = 4¶
- schrodinger.energy.check_xtb_solvent(solvent: str) int | None¶
Get the enum representation of the supported solvent name. Any changes here should also be made to the corresponding function of the same name in jaguar-src/main/solvation.f
- Parameters:
solvent – solvent name
- Returns:
enum representation of the solvent name, None if invalid solvent