xyz2graph - v3.5.0

Version 3.5.0

New Features

• MolGraph Class Enhancements:
  • Added to_string() method to generate XYZ format string.
  • Added from_string() method to parse XYZ string and read XYZ data from a string.
  • Added write_xyz() method to write XYZ data to an XYZ file.

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.4.2

What's Changed

• fix: hide index traces by default to prevent legend duplicates by @zotko in https://github.com/zotko/xyz2graph/pull/24

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.4.1...v3.4.2

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.4.1

What's Changed

• cleanup: Optimize XYZ file parsing by @zotko in https://github.com/zotko/xyz2graph/pull/23

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.4.0...v3.4.1

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.4.0

What's Changed

• Fix docs by @zotko in https://github.com/zotko/xyz2graph/pull/20
• feat: add atom indices display and fix empty line handling by @zotko in https://github.com/zotko/xyz2graph/pull/22

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.3.2...v3.4.0

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.3.2

What's Changed

• refactor: update license entry in pyproject.toml to remove text field by @zotko in https://github.com/zotko/xyz2graph/pull/13
• feat: enhance Atom and MolGraph classes with repr method by @zotko in https://github.com/zotko/xyz2graph/pull/14
• Add Google Analytics tracking for user metrics by @zotko in https://github.com/zotko/xyz2graph/pull/15
• docs: improve README formatting and add links for help & discussion by @zotko in https://github.com/zotko/xyz2graph/pull/16
• refactor: update donation and support badges in README and remove ana… by @zotko in https://github.com/zotko/xyz2graph/pull/17
• docs: improve documentation and package description by @zotko in https://github.com/zotko/xyz2graph/pull/18
• docs: improve docstring for to_networkx() method and remove outdated … by @zotko in https://github.com/zotko/xyz2graph/pull/19

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.3.1...v3.3.2

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.3.1

What's Changed

• Improve Molecule Visualization and Documentation by @zotko in https://github.com/zotko/xyz2graph/pull/7
• fix: remove redundant license specification in pyproject.toml by @zotko in https://github.com/zotko/xyz2graph/pull/8
• Update/improve plotly viz by @zotko in https://github.com/zotko/xyz2graph/pull/9
• Update/improve plotly viz by @zotko in https://github.com/zotko/xyz2graph/pull/12

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.3.0...v3.3.1

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.3.0

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.1.0...v3.3.0

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.2.0

What's Changed

• Improve Molecule Visualization and Documentation by @zotko in https://github.com/zotko/xyz2graph/pull/7
• fix: remove redundant license specification in pyproject.toml by @zotko in https://github.com/zotko/xyz2graph/pull/8

New Contributors

• @zotko made their first contribution in https://github.com/zotko/xyz2graph/pull/7

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.1.0...v3.2.0

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.1.0

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.0.8...v3.1.0

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.0.8

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.0.7...v3.0.8

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.0.7

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.0.6...v3.0.7

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.0.6

Full Changelog: https://github.com/zotko/xyz2graph/compare/v3.0.5...v3.0.6

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - v3.0.5

Full Changelog: https://github.com/zotko/xyz2graph/compare/3.0.4...v3.0.5

- Python
Published by github-actions[bot] over 1 year ago

xyz2graph - 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

- Python
Published by zotko over 1 year ago

xyz2graph - 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

- Python
Published by zotko over 1 year ago

xyz2graph - 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

- Python
Published by zotko over 1 year ago

xyz2graph - 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

```bash

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

- Python
Published by zotko over 1 year ago

xyz2graph - NumPy support.

Added NumPy for faster calculations.

- Python
Published by zotko over 3 years ago

xyz2graph - First release.

- Python
Published by zotko almost 4 years ago