3.0.4 Enhanced XYZ file reading

• Added support for custom start line in XYZ file reading
• Implemented new validation checks for file processing
• Fixed issue with comment line reading

3.0.3 Enhanced Molecular Representation

• Adds molecular formula and improved object representation
• Added standard Hill notation formula method
• Enhanced string representation showing formula and structure
• Fixes backward compatibility bugs

3.0.2: Add logging support

• Added structured logging throughout the package
• Added --debug flag to CLI for detailed output
• Improved error reporting and troubleshooting

v3.0.1 - CLI Support & Code Reorganization

What's New

• Added command-line interface (CLI) for quick visualizations
  • Generate visualizations directly from XYZ files
  • Save to HTML or open directly in browser
  • Supports output file specification with -o or --output flag
  • Open in browser with -b or --browser flag

Code Improvements

• Reorganized methods into main MolGraph class for better structure
• Improved code organization and maintainability

Usage Examples

Command Line

# Save visualization as HTML
xyz2graph molecule.xyz

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

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

NumPy support.

Added NumPy for faster calculations.

First release.

v0.0.1

Delete .gitignore