schrodinger.application.transforms.scorers.retrosynth module

Retrosynthesis scorer for AL-Pareto active learning.

class schrodinger.application.transforms.scorers.retrosynth.RetroSynthScoreProperties

Bases: StrEnum

Properties produced by RetroSynthScorer.

SYNTHESIS_DIFFICULTY_SCORE = 'i_alpareto_synthesis_difficulty_score'

SYNTHESIS_FORWARD_RELATIVE_SCORE = 'r_alpareto_synthesis_forward_relative_score'

SYNTHESIS_FORWARD_SCORE = 'r_alpareto_synthesis_forward_score'

SYNTHESIS_IS_SOLVED = 'i_alpareto_synthesis_is_solved'

SYNTHESIS_NUM_ROUTES = 'i_alpareto_synthesis_num_routes'

SYNTHESIS_NUMBER_OF_STEPS = 'i_alpareto_synthesis_number_of_steps'

SYNTHESIS_SCORE = 'r_alpareto_synthesis_score'

class schrodinger.application.transforms.scorers.retrosynth.RetroSynthScorer(**kwargs)

Bases: AsyncScorer

Score structures using retrosynthesis via LDML.

Submits structures to the LDML retrosynthesis service, polls for results, and annotates structures with synthesis scores. Structures that fail retrosynthesis or are missing any score property are dropped.

See RetroSynthConfig for available configuration options.

SCORER_ID: str = 'retrosynth'

SCORER_PROPERTIES

alias of RetroSynthScoreProperties

config_class

alias of RetroSynthConfig