requirements.txt

requirements.txt

@@ -0,0 +1,198 @@
+absl-py==2.1.0
+aiofiles==23.2.1
+annotated-types==0.7.0
+anyio==4.8.0
+argon2-cffi==23.1.0
+argon2-cffi-bindings==21.2.0
+arrow==1.3.0
+asttokens==3.0.0
+async-lru==2.0.4
+attrs==25.1.0
+babel==2.16.0
+beautifulsoup4==4.12.3
+biopython==1.83
+biotite==1.0.1
+biotraj==1.2.2
+bleach==6.2.0
+certifi==2024.12.14
+cffi==1.17.1
+charset-normalizer==3.4.1
+click==8.1.8
+colorama==0.4.6
+comm==0.2.2
+contourpy==1.3.1
+cycler==0.12.1
+debugpy==1.8.11
+decorator==5.1.1
+deepspeed==0.14.4
+defusedxml==0.7.1
+dm-tree==0.1.8
+docker-pycreds==0.4.0
+entrypoints==0.4
+exceptiongroup==1.2.2
+executing==2.1.0
+fastapi==0.115.7
+fastjsonschema==2.21.1
+ffmpy==0.5.0
+filelock==3.17.0
+fonttools==4.55.6
+fqdn==1.5.1
+fsspec==2024.12.0
+gdown==5.2.0
+gitdb==4.0.12
+GitPython==3.1.44
+gradio==5.13.2
+gradio_client==1.6.0
+gradio_molecule3d==0.0.6
+h11==0.14.0
+hjson==3.1.0
+httpcore==1.0.7
+httpx==0.28.1
+huggingface-hub==0.27.1
+icecream==2.1.4
+idna==3.10
+ihm==1.8
+importlib_resources==6.5.2
+ipdb==0.13.13
+ipykernel==6.29.5
+ipython==8.31.0
+ipywidgets==8.1.5
+isoduration==20.11.0
+jedi==0.19.2
+Jinja2==3.1.5
+joblib==1.4.2
+json5==0.10.0
+jsonpointer==3.0.0
+jsonschema==4.23.0
+jsonschema-specifications==2024.10.1
+jupyter_client==8.6.3
+jupyter_core==5.7.2
+jupyter-events==0.11.0
+jupyter-lsp==2.2.5
+jupyter_server==2.15.0
+jupyter_server_terminals==0.5.3
+jupyterlab==4.3.5
+jupyterlab_pygments==0.3.0
+jupyterlab_server==2.27.3
+jupyterlab_widgets==3.0.13
+kiwisolver==1.4.8
+markdown-it-py==3.0.0
+MarkupSafe==2.1.5
+matplotlib==3.9.2
+matplotlib-inline==0.1.7
+mdurl==0.1.2
+mistune==3.1.1
+ml_collections==1.0.0
+modelcif==0.7
+mpmath==1.3.0
+msgpack==1.1.0
+nbclient==0.10.2
+nbconvert==7.16.6
+nbformat==5.10.4
+nest_asyncio==1.6.0
+networkx==3.4.2
+nglview==3.1.4
+ninja==1.11.1.3
+notebook==7.3.2
+notebook_shim==0.2.4
+numpy==1.26.3
+nvidia-cublas-cu12==12.1.3.1
+nvidia-cuda-cupti-cu12==12.1.105
+nvidia-cuda-nvrtc-cu12==12.1.105
+nvidia-cuda-runtime-cu12==12.1.105
+nvidia-cudnn-cu12==8.9.2.26
+nvidia-cufft-cu12==11.0.2.54
+nvidia-curand-cu12==10.3.2.106
+nvidia-cusolver-cu12==11.4.5.107
+nvidia-cusparse-cu12==12.1.0.106
+nvidia-ml-py==12.570.86
+nvidia-nccl-cu12==2.20.5
+nvidia-nvjitlink-cu12==12.8.61
+nvidia-nvtx-cu12==12.1.105
+orjson==3.10.15
+overrides==7.7.0
+packaging==24.2
+pandas==2.2.3
+pandocfilters==1.5.1
+parso==0.8.4
+pexpect==4.9.0
+pickleshare==0.7.5
+pillow==10.4.0
+pip==24.2
+platformdirs==4.3.6
+prometheus_client==0.21.1
+prompt_toolkit==3.0.50
+protenix==0.4.0
+protobuf==3.20.2
+psutil==5.9.0
+ptyprocess==0.7.0
+pure_eval==0.2.3
+py-cpuinfo==9.0.0
+py3Dmol==2.4.2
+pycparser==2.22
+pydantic==2.10.6
+pydantic_core==2.27.2
+pydub==0.25.1
+Pygments==2.19.1
+pyparsing==3.2.1
+PySocks==1.7.1
+python-dateutil==2.9.0.post0
+python-json-logger==3.2.1
+python-multipart==0.0.20
+pytz==2024.2
+PyYAML==6.0.2
+pyzmq==26.2.0
+rdkit==2024.9.4
+referencing==0.36.2
+regex==2024.11.6
+requests==2.32.3
+rfc3339-validator==0.1.4
+rfc3986-validator==0.1.1
+rich==13.9.4
+rpds-py==0.22.3
+ruff==0.9.3
+safehttpx==0.1.6
+safetensors==0.5.2
+scikit-learn==1.6.1
+scikit-learn-extra==0.3.0
+scipy==1.15.1
+semantic-version==2.10.0
+Send2Trash==1.8.3
+sentry-sdk==2.20.0
+setproctitle==1.3.4
+setuptools==75.1.0
+shellingham==1.5.4
+six==1.17.0
+smmap==5.0.2
+sniffio==1.3.1
+soupsieve==2.6
+stack_data==0.6.3
+starlette==0.45.3
+sympy==1.13.3
+terminado==0.18.1
+threadpoolctl==3.5.0
+tinycss2==1.4.0
+tokenizers==0.21.0
+tomli==2.2.1
+tomlkit==0.12.0
+torch==2.3.1
+tornado==6.4.2
+tqdm==4.67.1
+traitlets==5.14.3
+transformers==4.48.3
+triton==2.3.1
+typer==0.15.1
+types-python-dateutil==2.9.0.20241206
+typing_extensions==4.12.2
+tzdata==2025.1
+uri-template==1.3.0
+urllib3==2.3.0
+uvicorn==0.34.0
+wandb==0.19.4
+wcwidth==0.2.13
+webcolors==24.11.1
+webencodings==0.5.1
+websocket-client==1.8.0
+websockets==12.0
+wheel==0.44.0
+widgetsnbextension==4.0.13