ms_flow
ms_components
ms_contactmap
rdkit>=2025.3.5
dimorphite-dl<3,>=2.0.2
meeko>=0.7.1
vina>=1.2.7
gemmi>=0.6
numpy>=2.0.0
scipy>=1.15
pandas>=2.3.1
pyarrow>=15
pydantic>=2.0
scikit-learn>=1.5
joblib>=1.3
sqlalchemy>=2.0
sqlmodel>=0.0.24
PySide6>=6.5
pyqtgraph>=0.13

[all]
amdock-vs[bblean,pockets,receptors]

[bblean]
bblean>=0.10

[pockets]
jdk4py~=21.0

[receptors]
openmm>=8.1
pdbfixer>=1.9
prody>=2.4
