ms_env>=0.3.1
ms_flow>=0.7.0
ms_components[monitor,projects,pymol,steps,table]>=0.4.3
ms_contactmap>=0.3.2
rdkit>=2025.3.5
dimorphite-dl<3,>=2.1.0
meeko>=0.7.1
gemmi>=0.6
numpy>=2.0.0
scipy>=1.15
pandas>=2.3.1
pyarrow>=15
pydantic>=2.0
tqdm>=4.66
scikit-learn>=1.5
joblib>=1.3
sqlalchemy>=2.0
sqlmodel>=0.0.24
PySide6>=6.5
pyqtgraph>=0.13

[:sys_platform == "linux" and platform_machine == "x86_64" and python_version < "3.13"]
vina>=1.2.7

[all]
amdockvs[bblean,pockets,receptors]

[bblean]
bblean>=0.10

[pockets]
jdk4py>=21

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