# Core dependencies
numpy>=1.18.0
scipy>=1.5.0
matplotlib>=3.2.0
pandas>=1.1.0
scikit-learn>=0.23.0

# Markov state modeling & kinetics
deeptime>=0.4.5

# Molecular dynamics and analysis
mdtraj>=1.9.0
openmm>=7.5.0
# pdbfixer>=1.7  # Now optional - install with: pip install "pmarlo[fixer]"

# Chemistry
rdkit>=2020.09.1

# Development dependencies (optional)
pytest>=6.0.0
#pytest-cov>=2.10.0
#black>=20.8b1
#flake8>=3.8.0
