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)

class schrodinger.application.transforms.chem.Uncharge(label: Optional[str] = None)

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that neutralizes the input molecules using RDKit

expand(mols)

class schrodinger.application.transforms.chem.Desalt(label: Optional[str] = None)

Bases: apache_beam.transforms.ptransform.PTransform

A PTransform that desalts the input molecules using RDKit

expand(mols)