deepmol.standardizer package

Submodules

class BasicStandardizer(n_jobs: int = -1)[source]

Standardizes a molecule SMILES using the SanitizeMol rdkit method.

class ChEMBLStandardizer(n_jobs: int = -1)[source]

Standardizes a molecule SMILES using the ChEMBL standardizer. https://github.com/chembl/ChEMBL_Structure_Pipeline

class CustomStandardizer(params: Optional[dict] = None, **kwargs)[source]

Standardizes a molecule using a custom set of steps.

class MolecularStandardizer(n_jobs: int = -1)[source]

Bases: ABC

Class for handling the standardization of molecules.

standardize(dataset: Dataset) → Dataset[source]

Standardizes a dataset of molecules.