schrodinger.application.transforms.quick_properties module¶

Quick Properties transform for calculating RDKit molecular descriptors.

Lightweight, fast, in-process property calculation using RDKit directly.

schrodinger.application.transforms.quick_properties.computeQuickProperties(st: Structure, keys: Optional[Iterable[str]] = None) → Structure¶

Compute RDKit molecular properties and set them on the structure.

Parameters:

st – Input structure.
keys – Property keys to compute. If None, compute all.

Returns:

The structure with properties set.

class schrodinger.application.transforms.quick_properties.QuickPropertiesConfig(*, properties: list[str] | None = None)¶

Bases: BaseModel

Configuration for QuickProperties.

properties: list[str] | None¶

model_config: ClassVar[ConfigDict] = {'frozen': True}¶: Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

class schrodinger.application.transforms.quick_properties.QuickProperties(**kwargs)¶

Bases: PTransformWithConfig

Compute RDKit molecular properties on structures.

Lightweight, fast, in-process property calculation. Properties are written as structure-level properties with r_qkp_, i_qkp_, or b_qkp_ prefixes.

Example usage in YAML:

pipeline:
  type: chain
  transforms:
    - type: CreateStructuresFromSmiles
      config:
        elements:
          - "c1ccccc1"
    - type: QuickProperties
      config:
        properties:
          - MW
          - AlogP
          - HBD
    - type: WriteStructures
      config:
        output_file: "output.maegz"

config_class¶: alias of QuickPropertiesConfig