schrodinger.application.transforms.chem module¶
- schrodinger.application.transforms.chem.filters_unsanitizable(func)¶
Function decorator that wraps a function that yields molecules. It filters out molecules that cannot be converted to smiles and back. A molecule that cannot be converted to smiles and back is considered “unsanitizable”.
- class schrodinger.application.transforms.chem.Standardize(label: Optional[str] = None)¶
Bases:
apache_beam.transforms.ptransform.PTransform
A PTransform that desalts and neutralizes the input molecules using RDKit
- expand(mols)¶