# Core Scientific Computing and Data Analysis
numpy>=1.22.0
scipy>=1.9.0
pandas>=1.4.0
matplotlib>=3.5.0
scikit-learn>=1.1.0

# Molecular Modeling and Cheminformatics
rdkit-pypi>=2022.3.1  # Pure Python RDKit package
#openbabel>=3.1.1.1  # Optional, for advanced molecule preparation

# Hardware and Performance
psutil>=5.9.0
tabulate>=0.8.9

# Machine Learning and Optimization
joblib>=1.1.0

# Optional GPU Acceleration (Uncomment as needed)
# torch>=1.12.0
# torchvision>=0.13.0
# cupy-cuda11x>=11.0.0

# Optional Visualization and Reporting
seaborn>=0.11.0
plotly>=5.7.0

# Optional Physics and Simulation
# Install via conda: conda install -c conda-forge openmm
# openmm>=7.7.0

# Advanced Machine Learning (Optional)
# scikit-optimize>=0.9.0
# GPy>=1.10.0  # Gaussian Process Regression

# Jupyter Integration (Optional)
# ipykernel>=6.0.0
# jupyter>=1.0.0

# Additional Optional Computational Libraries
# dask>=2022.2.0  # For distributed computing
# numba>=0.55.0   # JIT compilation for performance
