maica.chem
==========
The ``maica.chem`` module includes essential utilities and algorithms for chemical machine learning.
This module provides global variables containing chemical information.
Also, it gives several functions to generate numerical representation of chemical data.

**Global Variables**

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   * - Variable Name
     - Type
     - Description
   * - atom_nums
     - dict
     - A dictionary of the atomic number for each atomic symbol.
   * - atom_sysm
     - dict
     - A dictionary of the atomic symbol for each atomic number.
   * - elem_feat_names
     - list
     - Basic elemental features from the Python Mendeleev package.
   * - cat_hbd
     - list
     - Categories of hybridization of the atoms.
   * - cat_fc
     - list
     - Categories of formal charge of the atoms.
   * - cat_bond_types
     - list
     - Categories of bond types.

**Functions**

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   * - Function Name
     - Description
   * - load_mendeleev_feats
     - Load basic elemental attributes from the PyThon Mendeleev package.
   * - load_elem_feats
     - Load elemental attributes from user-defined elemental embeddings.
       If the elemental embedding is ``None``, the basic elemental attributes are loaded.
   * - form_to_vec
     - Convert the chemical formula into the feature vector based on a given elemental features called ``elem_feats``.
   * - parse_form
     - Convert the string of the chemical formula into the dictionary object of :obj:`{element: ratio}`.
   * - get_mol_graph
     - Convert the SMILES representation into the molecular graph.
   * - rbf
     - Apply radial basis function to the given data ``x``.
   * - even_samples
     - Sample ``n_samples`` values evenly within ``[min_val, max_val]``.
   * - get_crystal_graph
     - Convert the CIF file of the crystal structure into the crystal graph.
   * - get_atom_info
     - Extract atom-feature and atom-coordination matrices from the given ``pymatgen.core.Structure`` object.
   * - get_bond_info
     - Extract bond information of the given atom coordination ``atom_coords``.


.. automodule:: chem.base
   :members:
   :undoc-members:

.. automodule:: chem.formula
   :members:
   :undoc-members:

.. automodule:: chem.molecule
   :members:
   :undoc-members:

.. automodule:: chem.crystal
   :members:
   :undoc-members: