v0.2.1 — Dash migration, documentation cleanup, and PyPI fixes

What's changed

GUI migration

• Migrated from Streamlit to Dash — launch the app with python examples/gui_app.py
• Updated gui optional dependency: dash>=2.14.0 + dash-bootstrap-components>=1.5.0
• Updated launch_app.bat and stop_app.bat for Dash process management

PyPI / packaging fixes

• Fixed logo not rendering on PyPI (relative path → absolute raw GitHub URL)
• Both authors (Jonathan Schultz and Benjamin Lear) now correctly listed on PyPI
• Added pip install plotlymol as the primary installation method in README

Documentation cleanup

• Removed all remaining Streamlit references across docs, requirements, and environment files
• Fixed Python minimum version in docs: 3.8 → 3.9
• Updated version number in docs/about.md (0.1.0 → 0.2.0) including BibTeX citation
• Updated author contact to The-Schultz-Lab; linked Benjamin Lear's GitHub profile
• Replaced broken docs/ROADMAP.md and docs/PERFORMANCE_TESTING_GUIDE.md links
• Bumped black minimum from >=23.0.0 to >=24.3.0 in requirements.txt
• Fixed markdown lint warnings across README and docs

v0.2.0 — Initial Public Release

plotlyMol v0.2.0

First public release of plotlyMol — interactive 3D molecular visualization built on Plotly and RDKit.

Features

• Multiple visualization modes: ball-and-stick, stick, ball, and van der Waals (VDW)
• Flexible input formats: SMILES strings, XYZ, MOL/SDF, PDB, and Gaussian cube files
• Automatic 3D coordinate generation from SMILES via RDKit
• Orbital visualization: isosurface rendering from quantum chemistry cube files
• Bond order rendering: visual differentiation of single, double, triple, and aromatic bonds
• Interactive Dash GUI: PubChem name search, lighting presets, molecule info panel
• Export: interactive HTML and static PNG via kaleido
• CI/CD: automated testing, linting, type checking, and PyPI publish via GitHub Actions

Installation

pip install plotlymol

Quick Start

from plotlymol3d import draw_3D_rep

fig = draw_3D_rep(smiles="CCO", mode="ball+stick")
fig.show()

Documentation

https://the-schultz-lab.github.io/plotlyMol