schrodinger.application.transforms.scorers.rdkit module

Lightweight RDKit descriptor scorer for testing.

class schrodinger.application.transforms.scorers.rdkit.RdkitConfig

Bases: BaseModel

Configuration for RdkitScorer.

model_config: ClassVar[ConfigDict] = {'frozen': True}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

class schrodinger.application.transforms.scorers.rdkit.RdkitScoreProperties

Bases: StrEnum

Properties produced by RdkitScorer.

MOLWT = 'r_paretoscorer_rdkit_molwt'

HEAVY_ATOM_COUNT = 'i_paretoscorer_rdkit_heavy_atom_count'

class schrodinger.application.transforms.scorers.rdkit.RdkitScorer(**kwargs)

Bases: BaseScorer

Compute molecular weight and heavy atom count using RDKit.

Primarily useful as a lightweight scorer for testing.

SCORER_ID: str = 'rdkit'

SCORER_PROPERTIES

alias of RdkitScoreProperties

config_class

alias of RdkitConfig