numpy<2
geometric>=1.1
matplotlib>=3.10.8
mdanalysis>=2.9.0
pubchempy>=1.0.5
rdkit>=2025.9.3
mokda-xpongelib>=1.2.5.0

[:platform_system != "Windows"]
pyscf>=2.11.0

[:platform_system == "Windows"]
psi4

[extra]
