deepmol.standardizer package

Submodules

deepmol.standardizer.basic_standardizer module

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

Bases: MolecularStandardizer

Standardizes a molecule SMILES using the SanitizeMol rdkit method.

deepmol.standardizer.chembl_standardizer module

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

Bases: MolecularStandardizer

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

deepmol.standardizer.custom_standardizer module

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

Bases: MolecularStandardizer

Standardizes a molecule using a custom set of steps.

deepmol.standardizer.molecular_standardizer module

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

Bases: ABC, Transformer

Class for handling the standardization of molecules.

standardize(other_object, inplace=False, **kwargs)

Method that modifies an input object inplace or on a copy.

Parameters:
  • self (object) – The class instance object.

  • other_object (object) – The object to apply the method to.

  • inplace (bool) – Whether to apply the method in place.

  • kwargs (dict) – Keyword arguments to pass to the method.

Returns:

new_object – The new object.

Return type:

object

Module contents