moleculekit>=1.9.35
pyyaml
natsort
requests

[cpu]
openmm-unofficial-cpu

[cu11]
openmm-unofficial-cu11

[cu12]
openmm-unofficial-cu12

[nnp-cpu]
openmm-unofficial-cpu
openmm-torch-unofficial-cpu
torchmd-net-cpu
torch
torchani
huggingface_hub

[nnp-cu11]
openmm-unofficial-cu11
openmm-torch-unofficial-cu11
torchmd-net-cu11
torch
torchani
huggingface_hub

[nnp-cu12]
openmm-unofficial-cu12
openmm-torch-unofficial-cu12
torchmd-net-cu12
torch
torchani
huggingface_hub
