schrodinger.application.jaguar.autots_constants module

schrodinger.application.jaguar.autots_constants.get_unit_free_energy_prop(prop: str, unit: StandardUnits, temp: float = 298.15) → str

Return a Gibbs free energy property key with a standard-state unit label and temperature inserted before the _kcal suffix.

For example, "r_j_..._Gibbs_..._kcal" becomes "r_j_..._Gibbs_..._1M_298.15K_kcal" when unit is StandardUnits.STD_CONC and temp is 298.15.

Parameters:

  • prop – Base property key ending in _kcal and containing Gibbs.

  • unit – The standard-state unit to embed in the key.

  • temp – Temperature in Kelvin to embed in the key.

Returns:

The modified property key.

Raises:

AssertionError – If prop does not end with _kcal or does not contain Gibbs.

class schrodinger.application.jaguar.autots_constants.IndexString(at_index_str, mol_index_str, static_at_index_str, static_mol_index_str, input_at_index_str, input_mol_index_str)

Bases: tuple

at_index_str

Alias for field number 0

input_at_index_str

Alias for field number 4

input_mol_index_str

Alias for field number 5

mol_index_str

Alias for field number 1

static_at_index_str

Alias for field number 2

static_mol_index_str

Alias for field number 3