# Core dependencies
numpy>=1.21.0
pandas>=1.3.0
scipy>=1.7.0

# Chemistry and molecular modeling
# RDKit installation notes:
# - For conda users: conda install -c conda-forge rdkit
openbabel-wheel>=3.1.1

# Machine Learning
scikit-learn>=1.0.0
xgboost>=1.6.0
shap>=0.41.0

# Visualization - Jupyter
matplotlib>=3.5.0
seaborn>=0.11.0
py3Dmol>=2.0.0
ipywidgets>=7.6.0
plotly>=5.0.0
zhipuai>=2.0.0  

# Web app visualization
dash>=2.0.0

# Quantum chemistry interface
cclib>=1.7.2

# CLI and configuration
click>=8.0.0
pyyaml>=6.0
toml>=0.10.2

# Logging and utilities
tqdm>=4.64.0
pathlib2>=2.3.7
joblib>=1.1.0

# Jupyter support
jupyter>=1.0.0
notebook>=6.4.0
ipython>=7.0.0

# Development and testing (optional)
pytest>=6.0.0
pytest-cov>=2.12.0
black>=21.0.0
flake8>=4.0.0

# Documentation (optional)
sphinx>=4.0.0
sphinx-rtd-theme>=1.0.0
nbsphinx>=0.8.0