requirements.txt

absl-py==2.4.0
aiohappyeyeballs==2.6.1
aiohttp==3.13.5
aiosignal==1.4.0
async-timeout==5.0.1
attrs==26.1.0
AutoDockTools_py3 @ git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3@a62a5d98116f1590183b58a9ad732b997cf2579c
biopython==1.87
blessed==1.38.0
certifi==2026.4.22
charset-normalizer==3.4.7
cuda-bindings==12.9.4
cuda-pathfinder==1.2.2
cuda-toolkit==12.8.1
docutils==0.17.1
easydict==1.13
filelock==3.25.2
frozenlist==1.8.0
fsspec==2026.2.0
gemmi==0.7.5
gpustat==1.1.1
grpcio==1.80.0
idna==3.13
Jinja2==3.1.6
joblib==1.5.3
lmdb==2.2.0
Markdown==3.10.2
MarkupSafe==3.0.3
meeko==0.3.3
mmcif-pdbx==2.1.0
mpmath==1.3.0
multidict==6.7.1
networkx==3.4.2
numpy==2.2.6
nvidia-cublas-cu12==12.8.4.1
nvidia-cuda-cupti-cu12==12.8.90
nvidia-cuda-nvrtc-cu12==12.8.93
nvidia-cuda-runtime-cu12==12.8.90
nvidia-cudnn-cu12==9.19.0.56
nvidia-cufft-cu12==11.3.3.83
nvidia-cufile-cu12==1.13.1.3
nvidia-curand-cu12==10.3.9.90
nvidia-cusolver-cu12==11.7.3.90
nvidia-cusparse-cu12==12.5.8.93
nvidia-cusparselt-cu12==0.7.1
nvidia-ml-py==13.595.45
nvidia-nccl-cu12==2.28.9
nvidia-nvjitlink-cu12==12.8.93
nvidia-nvshmem-cu12==3.4.5
nvidia-nvtx-cu12==12.8.90
openbabel-wheel==3.1.1.23
packaging @ file:///home/conda/feedstock_root/build_artifacts/bld/rattler-build_packaging_1777103621/work
pandas==2.3.3
pdb2pqr==3.6.2
pillow==12.1.1
propcache==0.4.1
propka==3.5.1
protobuf==7.34.1
psutil==7.2.2
pyparsing==3.3.2
python-dateutil==2.9.0.post0
pytz==2026.2
PyYAML==6.0.3
rdkit==2026.3.1
requests==2.33.1
scikit-learn==1.7.2
scipy==1.15.3
six==1.17.0
sympy==1.14.0
tensorboard==2.20.0
tensorboard-data-server==0.7.2
threadpoolctl==3.6.0
torch==2.11.0+cu128
torch-geometric==2.7.0
torch_cluster==1.6.3+pt210cu128
torch_scatter==2.1.2+pt210cu128
torch_sparse==0.6.18+pt210cu128
torchvision==0.26.0+cu128
tqdm==4.67.3
triton==3.6.0
typing_extensions==4.15.0
tzdata==2026.2
urllib3==2.6.3
vina==1.2.7
Werkzeug==3.1.8
xxhash==3.7.0
yarl==1.23.0