No project description provided
Project description
WaterNetworkAnalysis
The WaterNetworkAnalysis (WNA) Python package serves as a set of tools for input preparation for ConservedWaterSearch python package from MD trajectories and their analysis. Using the ConservedWaterSearch package the conserved water molecules can be further classified into 3 distinct conserved water types based on their hydrogen orientation: Fully Conserved Waters (FCW), Half Conserved Waters (HCW) and Weakly conserved waters (WCW) - see figure below for examples. WNA can be used to create PyMol or nglview visualisations of conserved water networks for drug discovery or materials science purposes.
Important links
Documentation: hosted on Read The Docs
GitHub repository: source code/contribute code
Issue tracker: Report issues/ request features
Citation
Coming soon.
Installation
The easiest ways to install WaterNetworkAnalysis is using pip:
pip install WaterNetworkAnalysis
Conda builds will be available soon.
Example
The following example shows how to use WaterNetworkAnalysis to prepare a MD trajectory and analyse the results for determination of conserved water networks.
from WaterNetworkAnalysis import WaterNetworkAnalysis as WNA
import os
# MD trajectory filename
trajectory="md_pl.xtc"
# topology filename
topology="md_pl.gro"
# ligand name
ligand = 'SLB'
# distance to select water molecules around
distance = 15.0
# define active site by aminoacid residue numbers
active_site_aminoacids = [10,11,124,127,147,149,150,151,153,154,168,169,17,170,173,187,188,191,197,212,214,49,65,66,67,69,70,72]
analysis=WNA(aminoacids_in_activesite=active_site_aminoacids)
# if trajectory is not aligned align it and extract water molecules inside 15 A around active site
if not os.isfile('aligned_trajectory.xtc'):
analysis.align_trajectory(trajectory, topology,every=10)
analysis.extract_waters_from_trajectory(topologyology=topology, dist=distance)
elif not os.isfile('water_coordinates.dat'):
analysis.extract_waters_from_trajectory(traj='aligned_trajectory.xtc',topologyology=topology, dist=distance)
else:
analysis.load_H2O(fname='water_coordinates.dat')
# If the procedure hasn't started start it, else restart it or if finished load results
if not os.isfile('Clustering_results.dat'):
if not os.isfile('Clustering_results_temp.dat'):
analysis.cluster()
else:
analysis.restart_cluster()
else:
analysis.read_results()
# Make results in pdb file
analysis.make_results_pdb("aligned.pdb",ligand,mode="cathegorise")
analysis.make_results_pdb("aligned.pdb",ligand)
# create a PyMol visualisation session
analysis.visualise_pymol()
Project details
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Hashes for WaterNetworkAnalysis-0.0.1.tar.gz
Algorithm | Hash digest | |
---|---|---|
SHA256 | 23f3c3fb489de38590b3c6589ba11da4557d646d482536cd6afe674f8de460b5 |
|
MD5 | c3cd47e3949161905abe4adc87518334 |
|
BLAKE2b-256 | cebe9b63ecb774a9cab05911c8274e2b9984f3e1aa6c39e162487e826ae03986 |
Hashes for WaterNetworkAnalysis-0.0.1-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3de1f9ccf9f0201ae1fcfd81162b60688839fcb8ec841d6d936eeba3aa6f00af |
|
MD5 | 26f37c78ae17a69e84f5b18efb78fcfd |
|
BLAKE2b-256 | 41d3ff75ce1f5d9ab5cd1335d2d0f950700549e2b39aebb7fe6a28e84e70672b |