:py:mod:`cobra.core.metabolite`
===============================

.. py:module:: cobra.core.metabolite

.. autoapi-nested-parse::

   Define the Metabolite class.



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

Classes
~~~~~~~

.. autoapisummary::

   cobra.core.metabolite.Metabolite




Attributes
~~~~~~~~~~

.. autoapisummary::

   cobra.core.metabolite.element_re


.. py:data:: element_re

   

.. py:class:: Metabolite(id: Optional[str] = None, formula: Optional[str] = None, name: Optional[str] = '', charge: Optional[float] = None, compartment: Optional[str] = None)


   Bases: :py:obj:`cobra.core.species.Species`

   Class for information about metabolite in cobra.Reaction.

   Metabolite is a class for holding information regarding
   a metabolite in a cobra.Reaction object.

   :param id: the identifier to associate with the metabolite
   :type id: str
   :param formula: Chemical formula (e.g. H2O)
   :type formula: str
   :param name: A human readable name.
   :type name: str
   :param charge: The charge number of the metabolite
   :type charge: float
   :param compartment: Compartment of the metabolite.
   :type compartment: str or None

   .. py:property:: constraint
      :type: optlang.interface.Container

      Get the constraints associated with this metabolite from the solver.

      :returns: the optlang constraint for this metabolite
      :rtype: optlang.<interface>.Containter

   .. py:property:: elements
      :type: Optional[Dict[str, Union[int, float]]]

      Get dicitonary of elements and counts.

      Dictionary of elements as keys and their count in the metabolite
      as integer. When set, the `formula` property is updated accordingly.

      :returns: **composition** -- A dictionary of elements and counts, where count is int unless it is needed
                to be a float.
                Returns None in case of error.
      :rtype: None or Dict

   .. py:property:: formula_weight
      :type: Union[int, float]

      Calculate the formula weight.

      :returns: Weight of formula, based on the weight and count of elements. Can be int if
                the formula weight is a whole number, but unlikely.
      :rtype: float, int

   .. py:property:: y
      :type: float

      Return the shadow price for the metabolite in the most recent solution.

      Shadow prices are computed from the dual values of the bounds in
      the solution.
      .. deprecated ::
      Use metabolite.shadow_price instead.

      :returns: Float representing the shadow price.
      :rtype: float

   .. py:property:: shadow_price
      :type: float

      Return the shadow price for the metabolite in the most recent solution.

      Shadow price is the dual value of the corresponding constraint in the
      model.

      :returns: **shadow_price**
      :rtype: float

      .. warning::

         * Accessing shadow prices through a `Solution` object is the safer,
           preferred, and only guaranteed to be correct way. You can see how to
           do so easily in the examples.
         * Shadow price is retrieved from the currently defined
           `self._model.solver`. The solver status is checked but there are no
           guarantees that the current solver state is the one you are looking
           for.
         * If you modify the underlying model after an optimization, you will
           retrieve the old optimization values.

      :raises RuntimeError: If the underlying model was never optimized beforehand or the
          metabolite is not part of a model.
      :raises OptimizationError: If the solver status is anything other than 'optimal'.

      .. rubric:: Examples

      >>> from cobra.io import load_model
      >>> model = load_model("textbook")
      >>> solution = model.optimize()
      >>> model.metabolites.glc__D_e.shadow_price
      -0.09166474637510488
      >>> solution.shadow_prices.glc__D_e
      -0.091664746375104883

   .. py:method:: _set_id_with_model(value: str) -> None

      Set id with value.

      :param value:
      :type value: str


   .. py:method:: remove_from_model(destructive: bool = False) -> None

      Remove the association from self.model.

      The change is reverted upon exit when using the model as a context.

      :param destructive: If False then the metabolite is removed from all
                          associated reactions.  If True then all associated
                          reactions are removed from the Model.
      :type destructive: bool, default False


   .. py:method:: summary(solution: Optional[cobra.core.Solution] = None, fva: Optional[Union[float, pandas.DataFrame]] = None) -> cobra.summary.MetaboliteSummary

      Create a summary of the producing and consuming fluxes.

      :param solution: A previous model solution to use for generating the summary. If
                       ``None``, the summary method will generate a parsimonious flux
                       distribution (default None).
      :type solution: cobra.Solution, optional
      :param fva: Whether or not to include flux variability analysis in the output.
                  If given, `fva` should either be a previous FVA solution matching the
                  model or a float between 0 and 1 representing the fraction of the
                  optimum objective to be searched (default None).
      :type fva: pandas.DataFrame or float, optional

      :rtype: cobra.summary.MetaboliteSummary

      .. seealso:: :obj:`Reaction.summary`, :obj:`Model.summary`


   .. py:method:: _repr_html_() -> str

      Return the metabolite as an HTML string.