syndirella.slipper.slipper_synthesizer.Labeler
==============================================

.. py:module:: syndirella.slipper.slipper_synthesizer.Labeler

.. autoapi-nested-parse::

   slipper_synthesizer/Labeler.py

   This module contains a helper module for the SlipperSynthesizer class to label the products based on labeled atom ids
   to expand or not expand.



Classes
-------

.. autoapisummary::

   syndirella.slipper.slipper_synthesizer.Labeler.Labeler


Module Contents
---------------

.. py:class:: Labeler(products: pandas.DataFrame, atom_ids_expansion: Dict[int, bool], library: syndirella.route.Library.Library)

   .. py:attribute:: products
      :type:  pandas.DataFrame


   .. py:attribute:: atom_ids_expansion
      :type:  dict


   .. py:attribute:: library
      :type:  syndirella.route.Library.Library


   .. py:attribute:: output_dir
      :type:  str


   .. py:method:: label_products()

      This is the main entry function for the Labeler class.



   .. py:method:: show_atoms_to_expand_and_not_expand()

      This will save a png of the scaffold compound with atoms to expand colored in green and not to expand colored in
      red.



   .. py:method:: label_products_with_atom_ids()

      This function will label the products with the atom ids to expand and not expand.



   .. py:method:: _label_product_with_atom_ids(atom_ids_to_expand: List[int], atom_ids_to_not_expand: List[int], row: pandas.Series) -> pandas.Series

      This function goes through each scaffold and checks if the compound has been expanded or not.



   .. py:method:: _has_non_mcs_bond(mol_smiles: str, ref_mol: rdkit.Chem.Mol, atom_id_ref: int) -> bool or str

      Check if the specified atom in the given molecule has a bond that is not in the MCS with a reference molecule.

      :param mol_smiles: SMILES string of the molecule to check
      :param ref_smiles: SMILES string of the reference molecule
      :param atom_id: Atom ID to check in the given molecule
      :return: True if the atom has a non-MCS bond, False otherwise



   .. py:method:: show_mcs_on_products()

      This function will output a png of the MCS on the products.