Automated Force Field SolubilityΒΆ

Category Paths

  • Solution-based/Formulation

  • Role-based/Formulation Scientist

  • Product-based/Crystal Structure Prediction

  • Task-based/Crystal Structure Prediction

Description

Computes Solubility by computing equilibrium sublimation thermodynamics (force field, MMFF).

Promoted Parameters

Title in user interface (promoted name)

  • Solubility failures (failure) type: dataset_out: Failures of Solubility calculations.
    Default: failure
  • Input for Solubility calculation (in) type: data_source: Input Dataset for solubility calculations
  • Output Dataset with equilibrium thermodynamic Solubility. (out) type: dataset_out: Resulting Dataset containing Solubility data.
    Default: MMFF_solubility