schrodinger.application.transforms.converters module¶

Apache Beam transforms for type conversion between SMILES, Mol, and Structure.

class schrodinger.application.transforms.converters.SmilesToMol(label: Optional[str] = None)¶

Bases: PTransform

Convert SMILES strings to RDKit Mol objects.

Example usage in YAML:

pipeline:
  - type: CreateStructuresFromSmiles
    config:
      elements:
        - "c1ccccc1"
  - type: SmilesToMol

class schrodinger.application.transforms.converters.SmilesToStructure(label: Optional[str] = None)¶

Bases: PTransform

Convert SMILES strings to Schrodinger Structure objects.

Example usage in YAML:

pipeline:
  - type: Create
    config:
      elements:
        - "c1ccccc1"
  - type: SmilesToStructure

class schrodinger.application.transforms.converters.MolToSmiles(label: Optional[str] = None)¶

Bases: PTransform

Convert RDKit Mol objects to SMILES strings.

Example usage in YAML:

pipeline:
  - type: CreateMolsFromSmiles
    config:
      elements:
        - "c1ccccc1"
  - type: MolToSmiles

class schrodinger.application.transforms.converters.MolToStructure(label: Optional[str] = None)¶

Bases: PTransform

Convert RDKit Mol objects to Schrodinger Structure objects.

Example usage in YAML:

pipeline:
  - type: CreateMolsFromSmiles
    config:
      elements:
        - "c1ccccc1"
  - type: MolToStructure

class schrodinger.application.transforms.converters.StructureToMol(label: Optional[str] = None)¶

Bases: PTransform

Convert Schrodinger Structure objects to RDKit Mol objects.

Example usage in YAML:

pipeline:
  - type: ReadFileToStructures
    config:
      input_file: "ligands.maegz"
  - type: StructureToMol

class schrodinger.application.transforms.converters.StructureToSmiles(label: Optional[str] = None)¶

Bases: PTransform

Convert Schrodinger Structure objects to SMILES strings.

Example usage in YAML:

pipeline:
  - type: ReadFileToStructures
    config:
      input_file: "ligands.maegz"
  - type: StructureToSmiles