qmmd.mdsim.baseID
=================

.. py:module:: qmmd.mdsim.baseID


Attributes
----------

.. autoapisummary::

   qmmd.mdsim.baseID.parser


Functions
---------

.. autoapisummary::

   qmmd.mdsim.baseID.analyse_base_interaction


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

.. py:function:: analyse_base_interaction(md_path: str, inhibitor: int = 1, system_type: str = 'cov', replicates: List[int] = [1, 2], dist_thresh: float = 10, sort_dict: bool = False, num_subplots: int = 6, save_dir: Optional[str] = None, show: bool = True) -> None

   Analyse base interactions from MD simulations.

   :param md_path: Path to the MD data directory.
   :type md_path: str
   :param inhibitor: Inhibitor ID.
   :type inhibitor: int, optional
   :param system_type: Type of system.
   :type system_type: {"cov", "noncov"}, optional
   :param replicates: List of replicates to analyse.
   :type replicates: List[int], optional
   :param dist_thresh: Distance threshold for base interactions.
   :type dist_thresh: float, optional
   :param sort_dict: Whether to sort and store the residue data.
   :type sort_dict: bool, optional
   :param num_subplots: Number of subplots.
   :type num_subplots: int, optional
   :param save_dir: Directory to save the plots.
   :type save_dir: str, optional
   :param show: Whether to show the plot.
   :type show: bool, optional


.. py:data:: parser