qmmd.mdsim.baseID

Attributes

parser

Functions

analyse_base_interaction(→ None)

Analyse base interactions from MD simulations.

Module Contents

qmmd.mdsim.baseID.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: str | None = None, show: bool = True) → None[source]

Analyse base interactions from MD simulations.

Parameters:

  • md_path (str) – Path to the MD data directory.

  • inhibitor (int, optional) – Inhibitor ID.

  • system_type ({"cov", "noncov"}, optional) – Type of system.

  • replicates (List[int], optional) – List of replicates to analyse.

  • dist_thresh (float, optional) – Distance threshold for base interactions.

  • sort_dict (bool, optional) – Whether to sort and store the residue data.

  • num_subplots (int, optional) – Number of subplots.

  • save_dir (str, optional) – Directory to save the plots.

  • show (bool, optional) – Whether to show the plot.

qmmd.mdsim.baseID.parser