buildh>=1.6.1
MDAnalysis<2.10,>=2.7.0
maicos<0.12,>=0.11.2
numpy>=2.0
pandas>=2.0.0
PyYAML>=6.0.0
tqdm>=4.5.0
periodictable>=1.5.0
Deprecated
requests
scipy
jsonschema
natsort

[parallel]
joblib

[rdkit]
rdkit>=2023
