schrodinger.application.transforms.models_transforms module

YAML-only transforms registered under the Models. namespace.

These are intentionally scoped to YAML-based pipelines and use a Models.X naming convention to distinguish them from the general transform library.

class schrodinger.application.transforms.models_transforms.SelectionCriteria

Bases: str, Enum

MIN = 'min'

MAX = 'max'

class schrodinger.application.transforms.models_transforms.GroupByCorpID(label: Optional[str] = None)

Bases: PTransform

Group structures by their root SourceID (corporate compound ID).

See also application.transforms.sourceid for related transforms that key/group by tagged ancestor SourceIDs.

expand(pcoll)

class schrodinger.application.transforms.models_transforms.Ungroup(label: Optional[str] = None)

Bases: PTransform

Flatten grouped collections back into individual elements.

expand(pcoll)

class schrodinger.application.transforms.models_transforms.TakeBestOfGroupConfig(*, property: str, n: int = 1, criteria: SelectionCriteria = SelectionCriteria.MIN, strict: bool = True)

Bases: BaseModel

Configuration for TakeBestOfGroup.

Parameters:

• property – Structure property name to rank by (e.g., "r_i_docking_score").

• n – Number of structures to keep per group.

• criteria – Whether to keep the lowest ("min") or highest ("max") values.

• strict – If True, raise an error if any structure in a group is missing the target property. If False, skip those structures.

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

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

property: str

n: int

criteria: SelectionCriteria

strict: bool

class schrodinger.application.transforms.models_transforms.TakeBestOfGroup(**kwargs)

Bases: PTransformWithConfig

Select the best N structures per group by a structure property.

Example YAML usage:

- type: Models.GroupByCorpID
- type: Models.TakeBestOfGroup
  config:
    property: "r_i_docking_score"
    n: 3
    criteria: min
- type: Models.Ungroup

See TakeBestOfGroupConfig for all available configuration options.

config_class

alias of TakeBestOfGroupConfig

expand(pcoll)