schrodinger.application.transforms.scorers.esol module

E-Sol solvation energy scorer for AL-Pareto active learning.

class schrodinger.application.transforms.scorers.esol.EsolScoreProperties

Bases: StrEnum

Properties produced by EsolScorer.

ESOL_VALUE = 'r_alpareto_esol_value'

HYDRATION_ENERGY = 'r_alpareto_esol_hydration_energy'

class schrodinger.application.transforms.scorers.esol.EsolScorer(**kwargs)

Bases: BaseScorer

Score structures using E-Sol solvation energy.

Runs the RunEsol transform, drops failed calculations, and sets EsolScoreProperties on each surviving structure.

SCORER_ID: str = 'esol'

SCORER_PROPERTIES

alias of EsolScoreProperties

config_class

alias of EsolConfig