xyz2graph 3.3.0

Package for reading of .xyz files and constructing of molecular graphs from atomic coordinates.

xyz2graph

A Python package for converting XYZ molecular files into interactive 3D visualizations and NetworkX graphs.

Try it live 🚀

Features

• Interactive 3D molecular visualization using Plotly
• NetworkX graph conversion for analysis
• Command-line interface

Installation

pip install xyz2graph

Requirements

• Python 3.8+
• Dependencies: NumPy, Plotly, NetworkX

Quick Start

from xyz2graph import MolGraph

# Create molecular graph and read XYZ file
mg = MolGraph()
mg.read_xyz('molecule.xyz')

# Generate interactive 3D visualization
fig = mg.to_plotly()
fig.show()

# Convert to NetworkX graph
G = mg.to_networkx()

Command Line

# Save visualization as HTML
xyz2graph molecule.xyz

# Specify output file
xyz2graph molecule.xyz --output visualization.html

# Open directly in browser
xyz2graph molecule.xyz --browser

Documentation

Full documentation is available at https://zotko.github.io/xyz2graph

Contributing

Contributions are welcome! Please see the CONTRIBUTING.md file for guidelines.

Citation

If you use xyz2graph in your research, please cite:

@misc{zotko2018xyz2graph,
  author       = {Zotko, Mykola},
  title        = {xyz2graph: Molecular Structure Visualization},
  year         = {2018},
  publisher    = {GitHub},
  url          = {https://github.com/zotko/xyz2graph}
}