env-lock.yml

name: kinodata-3D
channels:
  - pyg
  - openeye
  - pytorch
  - conda-forge
  - defaults
dependencies:
  - _libgcc_mutex=0.1=conda_forge
  - _openmp_mutex=4.5=2_kmp_llvm
  - _py-xgboost-mutex=2.0=cpu_0
  - absl-py=2.0.0=pyhd8ed1ab_0
  - aiohttp=3.9.1=py39hd1e30aa_0
  - aiosignal=1.3.1=pyhd8ed1ab_0
  - ambertools=23.3=py39h7fa913e_6
  - ansiwrap=0.8.4=py_0
  - anyio=4.1.0=pyhd8ed1ab_0
  - appdirs=1.4.4=pyh9f0ad1d_0
  - argon2-cffi=23.1.0=pyhd8ed1ab_0
  - argon2-cffi-bindings=21.2.0=py39hd1e30aa_4
  - arpack=3.8.0=nompi_h0baa96a_101
  - asttokens=2.4.1=pyhd8ed1ab_0
  - astunparse=1.6.3=pyhd8ed1ab_0
  - async-timeout=4.0.3=pyhd8ed1ab_0
  - attrs=23.1.0=pyh71513ae_1
  - awkward=1.10.2=py39h5a03fae_0
  - aws-c-auth=0.7.8=h5c941e0_1
  - aws-c-cal=0.6.9=h5d48c4d_2
  - aws-c-common=0.9.10=hd590300_0
  - aws-c-compression=0.2.17=h7f92143_7
  - aws-c-event-stream=0.3.2=h0bcb0bb_8
  - aws-c-http=0.7.14=hd268abd_3
  - aws-c-io=0.13.36=he0cd244_2
  - aws-c-mqtt=0.9.10=h35285c7_2
  - aws-c-s3=0.4.1=h0448019_2
  - aws-c-sdkutils=0.1.12=h7f92143_6
  - aws-checksums=0.1.17=h7f92143_6
  - aws-crt-cpp=0.24.8=h5e14d71_2
  - aws-sdk-cpp=1.11.210=ha5d3ae3_2
  - babel=2.14.0=pyhd8ed1ab_0
  - beautifulsoup4=4.12.2=pyha770c72_0
  - biopandas=0.4.1=pyhd8ed1ab_1
  - biopython=1.77=py39h27cfd23_0
  - biotite=0.35.0=py39h2ae25f5_1
  - black=22.12.0=py39hf3d152e_0
  - blas=2.120=mkl
  - blas-devel=3.9.0=20_linux64_mkl
  - bleach=6.1.0=pyhd8ed1ab_0
  - blinker=1.7.0=pyhd8ed1ab_0
  - blosc=1.21.5=h0f2a231_0
  - bokeh=2.4.3=pyhd8ed1ab_3
  - bravado=11.0.3=pyhd8ed1ab_0
  - bravado-core=5.17.1=pyhd8ed1ab_0
  - brotli=1.1.0=hd590300_1
  - brotli-bin=1.1.0=hd590300_1
  - brotli-python=1.1.0=py39h3d6467e_1
  - bzip2=1.0.8=hd590300_5
  - c-ares=1.23.0=hd590300_0
  - c-blosc2=2.11.3=hb4ffafa_0
  - ca-certificates=2023.11.17=hbcca054_0
  - cached-property=1.5.2=hd8ed1ab_1
  - cached_property=1.5.2=pyha770c72_1
  - cachetools=5.3.2=pyhd8ed1ab_0
  - cairo=1.18.0=h3faef2a_0
  - certifi=2023.11.17=pyhd8ed1ab_0
  - cffi=1.16.0=py39h7a31438_0
  - cftime=1.6.3=py39h44dd56e_0
  - chardet=5.2.0=py39hf3d152e_1
  - charset-normalizer=2.1.1=pyhd8ed1ab_0
  - click=8.1.7=unix_pyh707e725_0
  - cloudpickle=3.0.0=pyhd8ed1ab_0
  - codecov=2.1.12=pyhd8ed1ab_0
  - colorama=0.4.6=pyhd8ed1ab_0
  - comm=0.1.4=pyhd8ed1ab_0
  - contourpy=1.2.0=py39h7633fee_0
  - coverage=7.3.3=py39hd1e30aa_0
  - cpuonly=2.0=0
  - cryptography=41.0.7=py39he6105cc_1
  - cudatoolkit=11.8.0=h4ba93d1_12
  - cycler=0.12.1=pyhd8ed1ab_0
  - cytoolz=0.12.2=py39hd1e30aa_1
  - dask=2022.12.1=pyhd8ed1ab_0
  - dask-core=2022.12.1=pyhd8ed1ab_0
  - dask-jobqueue=0.8.1=pyhd8ed1ab_0
  - debugpy=1.8.0=py39h3d6467e_1
  - decorator=5.1.1=pyhd8ed1ab_0
  - defusedxml=0.7.1=pyhd8ed1ab_0
  - distributed=2022.12.1=pyhd8ed1ab_0
  - entrypoints=0.4=pyhd8ed1ab_0
  - exceptiongroup=1.2.0=pyhd8ed1ab_0
  - execnet=2.0.2=pyhd8ed1ab_0
  - executing=2.0.1=pyhd8ed1ab_0
  - expat=2.5.0=hcb278e6_1
  - fasteners=0.17.3=pyhd8ed1ab_0
  - fftw=3.3.10=nompi_hc118613_108
  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
  - font-ttf-inconsolata=3.000=h77eed37_0
  - font-ttf-source-code-pro=2.038=h77eed37_0
  - font-ttf-ubuntu=0.83=h77eed37_1
  - fontconfig=2.14.2=h14ed4e7_0
  - fonts-conda-ecosystem=1=0
  - fonts-conda-forge=1=0
  - fonttools=4.46.0=py39hd1e30aa_0
  - freetype=2.12.1=h267a509_2
  - freetype-py=2.3.0=pyhd8ed1ab_0
  - frozenlist=1.4.1=py39hd1e30aa_0
  - fsspec=2023.12.2=pyhca7485f_0
  - gettext=0.21.1=h27087fc_0
  - gflags=2.2.2=he1b5a44_1004
  - glog=0.6.0=h6f12383_0
  - gmp=6.3.0=h59595ed_0
  - google-auth=2.25.2=pyhca7485f_0
  - google-auth-oauthlib=1.2.0=pyhd8ed1ab_0
  - greenlet=3.0.2=py39h3d6467e_0
  - griddataformats=1.0.2=pyhd8ed1ab_0
  - grpcio=1.59.3=py39h174d805_0
  - gsd=3.2.0=py39h44dd56e_0
  - h5py=3.10.0=nompi_py39h2c511df_101
  - hdf4=4.2.15=h2a13503_7
  - hdf5=1.14.3=nompi_h4f84152_100
  - icu=73.2=h59595ed_0
  - idna=3.6=pyhd8ed1ab_0
  - importlib-metadata=7.0.0=pyha770c72_0
  - importlib_resources=6.1.1=pyhd8ed1ab_0
  - iniconfig=2.0.0=pyhd8ed1ab_0
  - ipykernel=6.26.0=pyhf8b6a83_0
  - ipython=8.18.1=pyh707e725_3
  - ipython_genutils=0.2.0=py_1
  - ipywidgets=7.8.0=pyhd8ed1ab_0
  - jedi=0.19.1=pyhd8ed1ab_0
  - jinja2=3.1.2=pyhd8ed1ab_1
  - joblib=1.3.2=pyhd8ed1ab_0
  - json5=0.9.14=pyhd8ed1ab_0
  - jsonref=1.1.0=pyhd8ed1ab_0
  - jsonschema=3.2.0=pyhd8ed1ab_3
  - jupyter_client=7.4.9=pyhd8ed1ab_0
  - jupyter_core=5.5.0=py39hf3d152e_0
  - jupyter_events=0.6.3=pyhd8ed1ab_0
  - jupyter_server=2.10.0=pyhd8ed1ab_0
  - jupyter_server_terminals=0.5.0=pyhd8ed1ab_0
  - jupyterlab=3.5.2=pyhd8ed1ab_0
  - jupyterlab_pygments=0.3.0=pyhd8ed1ab_0
  - jupyterlab_server=2.16.6=pyhd8ed1ab_0
  - jupyterlab_widgets=1.1.7=pyhd8ed1ab_0
  - keyutils=1.6.1=h166bdaf_0
  - kiwisolver=1.4.5=py39h7633fee_1
  - krb5=1.21.2=h659d440_0
  - lcms2=2.16=hb7c19ff_0
  - ld_impl_linux-64=2.40=h41732ed_0
  - lerc=4.0.0=h27087fc_0
  - libabseil=20230802.1=cxx17_h59595ed_0
  - libaec=1.1.2=h59595ed_1
  - libarrow=10.0.1=he8e060f_57_cpu
  - libblas=3.9.0=20_linux64_mkl
  - libboost=1.82.0=h6fcfa73_6
  - libboost-python=1.82.0=py39hda80f44_6
  - libbrotlicommon=1.1.0=hd590300_1
  - libbrotlidec=1.1.0=hd590300_1
  - libbrotlienc=1.1.0=hd590300_1
  - libcblas=3.9.0=20_linux64_mkl
  - libcrc32c=1.1.2=h9c3ff4c_0
  - libcurl=8.5.0=hca28451_0
  - libdeflate=1.19=hd590300_0
  - libedit=3.1.20191231=he28a2e2_2
  - libev=4.33=hd590300_2
  - libevent=2.1.12=hf998b51_1
  - libexpat=2.5.0=hcb278e6_1
  - libffi=3.4.2=h7f98852_5
  - libgcc-ng=13.2.0=h807b86a_3
  - libgfortran-ng=13.2.0=h69a702a_3
  - libgfortran5=13.2.0=ha4646dd_3
  - libglib=2.78.3=h783c2da_0
  - libgomp=13.2.0=h807b86a_3
  - libgoogle-cloud=2.12.0=h5206363_4
  - libgrpc=1.59.3=hd6c4280_0
  - libiconv=1.17=hd590300_2
  - libjpeg-turbo=3.0.0=hd590300_1
  - liblapack=3.9.0=20_linux64_mkl
  - liblapacke=3.9.0=20_linux64_mkl
  - libnetcdf=4.9.2=nompi_h9612171_113
  - libnghttp2=1.58.0=h47da74e_1
  - libnl=3.9.0=hd590300_0
  - libnsl=2.0.1=hd590300_0
  - libnuma=2.0.16=h0b41bf4_1
  - libpng=1.6.39=h753d276_0
  - libprotobuf=4.24.4=hf27288f_0
  - libre2-11=2023.06.02=h7a70373_0
  - libsodium=1.0.18=h36c2ea0_1
  - libsqlite=3.44.2=h2797004_0
  - libssh2=1.11.0=h0841786_0
  - libstdcxx-ng=13.2.0=h7e041cc_3
  - libthrift=0.19.0=hb90f79a_1
  - libtiff=4.6.0=ha9c0a0a_2
  - libutf8proc=2.8.0=h166bdaf_0
  - libuuid=2.38.1=h0b41bf4_0
  - libwebp-base=1.3.2=hd590300_0
  - libxcb=1.15=h0b41bf4_0
  - libxgboost=1.7.1=cpu_ha3b9936_0
  - libxml2=2.12.3=h232c23b_0
  - libzip=1.10.1=h2629f0a_3
  - libzlib=1.2.13=hd590300_5
  - lightning-utilities=0.10.0=pyhd8ed1ab_0
  - llvm-openmp=17.0.6=h4dfa4b3_0
  - locket=1.0.0=pyhd8ed1ab_0
  - lz4=4.3.2=py39h79d96da_1
  - lz4-c=1.9.4=hcb278e6_0
  - lzo=2.10=h516909a_1000
  - markdown=3.5.1=pyhd8ed1ab_0
  - markupsafe=2.1.3=py39hd1e30aa_1
  - matplotlib-base=3.6.2=py39hf9fd14e_0
  - matplotlib-inline=0.1.6=pyhd8ed1ab_0
  - mda-xdrlib=0.2.0=pyhd8ed1ab_0
  - mdanalysis=2.3.0=py39h4661b88_1
  - mdtraj=1.9.9=py39h67e0f1a_1
  - mistune=3.0.2=pyhd8ed1ab_0
  - mkl=2023.2.0=h84fe81f_50496
  - mkl-devel=2023.2.0=ha770c72_50496
  - mkl-include=2023.2.0=h84fe81f_50496
  - mmtf-python=1.1.3=pyhd8ed1ab_0
  - monotonic=1.5=py_0
  - mrcfile=1.4.3=pyhd8ed1ab_0
  - msgpack-python=1.0.7=py39h7633fee_0
  - multidict=6.0.4=py39hd1e30aa_1
  - munkres=1.1.4=pyh9f0ad1d_0
  - mypy_extensions=1.0.0=pyha770c72_0
  - nbclassic=1.0.0=pyhb4ecaf3_1
  - nbclient=0.8.0=pyhd8ed1ab_0
  - nbconvert=7.12.0=pyhd8ed1ab_0
  - nbconvert-core=7.12.0=pyhd8ed1ab_0
  - nbconvert-pandoc=7.12.0=pyhd8ed1ab_0
  - nbformat=5.9.2=pyhd8ed1ab_0
  - nbval=0.9.6=pyh9f0ad1d_0
  - ncurses=6.4=h59595ed_2
  - nest-asyncio=1.5.8=pyhd8ed1ab_0
  - netcdf-fortran=4.6.1=nompi_hacb5139_103
  - netcdf4=1.6.5=nompi_py39h4282601_100
  - networkx=3.2.1=pyhd8ed1ab_0
  - nglview=3.0.3=pyh8a188c0_0
  - notebook=6.5.6=pyha770c72_0
  - notebook-shim=0.2.3=pyhd8ed1ab_0
  - numexpr=2.7.3=py39hde0f152_1
  - numpy=1.26.2=py39h474f0d3_0
  - oauthlib=3.2.2=pyhd8ed1ab_0
  - ocl-icd=2.3.1=h7f98852_0
  - ocl-icd-system=1.0.0=1
  - opencadd=1.0.1=pyhd8ed1ab_0
  - openeye-toolkits=2022.2.1=py39_0
  - openff-amber-ff-ports=0.0.4=pyhca7485f_0
  - openff-forcefields=2023.11.0=pyhca7485f_0
  - openff-interchange=0.2.3=pyhd8ed1ab_1
  - openff-interchange-base=0.2.3=pyhd8ed1ab_1
  - openff-toolkit=0.11.4=pyhd8ed1ab_1
  - openff-toolkit-base=0.11.4=pyhd8ed1ab_1
  - openff-units=0.2.0=pyh1a96a4e_0
  - openff-utilities=0.1.12=pyhd8ed1ab_0
  - openjpeg=2.5.0=h488ebb8_3
  - openmm=8.1.0=py39he81762f_1
  - openssl=3.2.0=hd590300_1
  - orc=1.9.2=h4b38347_0
  - overrides=7.4.0=pyhd8ed1ab_0
  - packaging=21.3=pyhd8ed1ab_0
  - packmol=20.010=h86c2bf4_0
  - pandas=1.5.2=py39h2ad29b5_2
  - pandoc=3.1.3=h32600fe_0
  - pandocfilters=1.5.0=pyhd8ed1ab_0
  - panedr=0.7.2=pyhd8ed1ab_0
  - papermill=2.2.2=pyhd8ed1ab_0
  - parmed=4.2.2=py39h3d6467e_1
  - parso=0.8.3=pyhd8ed1ab_0
  - partd=1.4.1=pyhd8ed1ab_0
  - pathspec=0.12.1=pyhd8ed1ab_0
  - patsy=0.5.4=pyhd8ed1ab_0
  - pbr=6.0.0=pyhd8ed1ab_0
  - pcre2=10.42=hcad00b1_0
  - perl=5.32.1=4_hd590300_perl5
  - pexpect=4.8.0=pyh1a96a4e_2
  - pickleshare=0.7.5=py_1003
  - pillow=10.1.0=py39had0adad_0
  - pint=0.20.1=pyhd8ed1ab_0
  - pip=22.3.1=pyhd8ed1ab_0
  - pixman=0.42.2=h59595ed_0
  - platformdirs=4.1.0=pyhd8ed1ab_0
  - plotly=5.11.0=pyhd8ed1ab_1
  - pluggy=1.3.0=pyhd8ed1ab_0
  - prometheus_client=0.19.0=pyhd8ed1ab_0
  - prompt-toolkit=3.0.42=pyha770c72_0
  - protobuf=4.24.4=py39h60f6b12_0
  - psutil=5.9.5=py39hd1e30aa_1
  - pthread-stubs=0.4=h36c2ea0_1001
  - ptyprocess=0.7.0=pyhd3deb0d_0
  - pure_eval=0.2.2=pyhd8ed1ab_0
  - py-cpuinfo=9.0.0=pyhd8ed1ab_0
  - py-xgboost=1.7.1=cpu_py39h4655687_0
  - pyarrow=10.0.1=py39h1cb0ea7_57_cpu
  - pyasn1=0.5.1=pyhd8ed1ab_0
  - pyasn1-modules=0.3.0=pyhd8ed1ab_0
  - pycairo=1.25.1=py39hc92de75_0
  - pycparser=2.21=pyhd8ed1ab_0
  - pydantic=1.10.13=py39hd1e30aa_1
  - pyedr=0.7.2=pyhd8ed1ab_0
  - pyg=2.2.0=py39_torch_1.13.0_cpu
  - pygments=2.17.2=pyhd8ed1ab_0
  - pyjwt=2.8.0=pyhd8ed1ab_0
  - pyopenssl=23.3.0=pyhd8ed1ab_0
  - pyparsing=3.1.1=pyhd8ed1ab_0
  - pyrsistent=0.20.0=py39hd1e30aa_0
  - pysocks=1.7.1=pyha2e5f31_6
  - pytables=3.9.2=py39hfbd31a7_1
  - pytest=7.2.0=pyhd8ed1ab_2
  - pytest-cov=4.0.0=pyhd8ed1ab_0
  - pytest-xdist=3.1.0=pyhd8ed1ab_0
  - python=3.9.18=h0755675_0_cpython
  - python-constraint=1.4.0=py_0
  - python-dateutil=2.8.2=pyhd8ed1ab_0
  - python-fastjsonschema=2.19.0=pyhd8ed1ab_0
  - python-json-logger=2.0.7=pyhd8ed1ab_0
  - python_abi=3.9=4_cp39
  - pytorch-cluster=1.6.1=py39_torch_1.13.0_cpu
  - pytorch-lightning=1.8.1=pyhd8ed1ab_0
  - pytorch-mutex=1.0=cpu
  - pytorch-scatter=2.1.1=py39_torch_1.13.0_cpu
  - pytorch-sparse=0.6.17=py39_torch_1.13.0_cpu
  - pytz=2023.3.post1=pyhd8ed1ab_0
  - pyu2f=0.1.5=pyhd8ed1ab_0
  - pyyaml=6.0.1=py39hd1e30aa_1
  - pyzmq=24.0.1=py39headdf64_1
  - rdkit=2023.09.3=py39hce5ca95_1
  - rdma-core=49.0=hd3aeb46_2
  - re2=2023.06.02=h2873b5e_0
  - readline=8.2=h8228510_1
  - reportlab=4.0.8=py39hd1e30aa_0
  - requests=2.28.1=pyhd8ed1ab_1
  - requests-oauthlib=1.3.1=pyhd8ed1ab_0
  - rfc3339-validator=0.1.4=pyhd8ed1ab_0
  - rfc3986-validator=0.1.1=pyh9f0ad1d_0
  - rlpycairo=0.2.0=pyhd8ed1ab_0
  - rsa=4.9=pyhd8ed1ab_0
  - ruamel.yaml=0.17.21=py39h72bdee0_3
  - ruamel.yaml.clib=0.2.7=py39hd1e30aa_2
  - s2n=1.4.0=h06160fa_0
  - scikit-learn=1.3.2=py39ha22ef79_2
  - scipy=1.11.4=py39h474f0d3_0
  - seaborn=0.13.0=hd8ed1ab_0
  - seaborn-base=0.13.0=pyhd8ed1ab_0
  - send2trash=1.8.2=pyh41d4057_0
  - setuptools=68.2.2=pyhd8ed1ab_0
  - simplejson=3.19.2=py39hd1e30aa_0
  - six=1.16.0=pyh6c4a22f_0
  - smirnoff99frosst=1.1.0=pyh44b312d_0
  - snappy=1.1.10=h9fff704_0
  - sniffio=1.3.0=pyhd8ed1ab_0
  - sortedcontainers=2.4.0=pyhd8ed1ab_0
  - soupsieve=2.5=pyhd8ed1ab_1
  - sqlalchemy=2.0.23=py39hd1e30aa_0
  - stack_data=0.6.2=pyhd8ed1ab_0
  - statsmodels=0.14.1=py39h44dd56e_0
  - swagger-spec-validator=3.0.3=pyhd8ed1ab_0
  - tbb=2021.7.0=h924138e_0
  - tblib=3.0.0=pyhd8ed1ab_0
  - tenacity=8.2.3=pyhd8ed1ab_0
  - tensorboard=2.15.1=pyhd8ed1ab_0
  - tensorboard-data-server=0.7.0=py39hd4f0224_1
  - terminado=0.18.0=pyh0d859eb_0
  - textwrap3=0.9.2=py_0
  - threadpoolctl=3.2.0=pyha21a80b_0
  - tidynamics=1.1.2=pyhd8ed1ab_0
  - tinycss2=1.2.1=pyhd8ed1ab_0
  - tk=8.6.13=noxft_h4845f30_101
  - toml=0.10.2=pyhd8ed1ab_0
  - tomli=2.0.1=pyhd8ed1ab_0
  - toolz=0.12.0=pyhd8ed1ab_0
  - torchmetrics=1.2.1=pyhd8ed1ab_0
  - tornado=6.3.3=py39hd1e30aa_1
  - tqdm=4.64.1=pyhd8ed1ab_0
  - traitlets=5.14.0=pyhd8ed1ab_0
  - typing=3.10.0.0=pyhd8ed1ab_0
  - typing-extensions=4.9.0=hd8ed1ab_0
  - typing_extensions=4.9.0=pyha770c72_0
  - typing_utils=0.1.0=pyhd8ed1ab_0
  - tzdata=2023c=h71feb2d_0
  - ucx=1.15.0=h75e419f_2
  - unicodedata2=15.1.0=py39hd1e30aa_0
  - urllib3=1.26.18=pyhd8ed1ab_0
  - watermark=2.3.1=pyhd8ed1ab_1
  - wcwidth=0.2.12=pyhd8ed1ab_0
  - webencodings=0.5.1=pyhd8ed1ab_2
  - websocket-client=1.7.0=pyhd8ed1ab_0
  - werkzeug=3.0.1=pyhd8ed1ab_0
  - wheel=0.42.0=pyhd8ed1ab_0
  - widgetsnbextension=3.6.6=pyhd8ed1ab_0
  - xgboost=1.7.1=cpu_py39h4655687_0
  - xmltodict=0.13.0=pyhd8ed1ab_0
  - xorg-kbproto=1.0.7=h7f98852_1002
  - xorg-libice=1.1.1=hd590300_0
  - xorg-libsm=1.2.4=h7391055_0
  - xorg-libx11=1.8.7=h8ee46fc_0
  - xorg-libxau=1.0.11=hd590300_0
  - xorg-libxdmcp=1.1.3=h7f98852_0
  - xorg-libxext=1.3.4=h0b41bf4_2
  - xorg-libxrender=0.9.11=hd590300_0
  - xorg-libxt=1.3.0=hd590300_1
  - xorg-renderproto=0.11.1=h7f98852_1002
  - xorg-xextproto=7.3.0=h0b41bf4_1003
  - xorg-xproto=7.0.31=h7f98852_1007
  - xz=5.2.6=h166bdaf_0
  - yaml=0.2.5=h7f98852_2
  - yarl=1.9.3=py39hd1e30aa_0
  - zeromq=4.3.5=h59595ed_0
  - zict=3.0.0=pyhd8ed1ab_0
  - zipp=3.17.0=pyhd8ed1ab_0
  - zlib=1.2.13=hd590300_5
  - zlib-ng=2.0.7=h0b41bf4_0
  - zstd=1.5.5=hfc55251_0
  - pip:
      - alabaster==0.7.13
      - amberutils==21.0
      - docutils==0.20.1
      - edgembar==0.2
      - filelock==3.13.1
      - imagesize==1.4.1
      - mmpbsa-py==16.0
      - mpmath==1.3.0
      - 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-nccl-cu12==2.18.1
      - nvidia-nvjitlink-cu12==12.3.101
      - nvidia-nvtx-cu12==12.1.105
      - packmol-memgen==2023.2.24
      - pdb4amber==22.0
      - pymsmt==22.0
      - pytraj==2.0.6
      - sander==22.0
      - snowballstemmer==2.2.0
      - sphinx==7.2.6
      - sphinxcontrib-applehelp==1.0.7
      - sphinxcontrib-devhelp==1.0.5
      - sphinxcontrib-htmlhelp==2.0.4
      - sphinxcontrib-jsmath==1.0.1
      - sphinxcontrib-qthelp==1.0.6
      - sphinxcontrib-serializinghtml==1.1.9
      - sympy==1.12
      - torch==2.1.2
      - torchvision==0.16.2
      - triton==2.1.0
      - https://github.com/openkinome/kinoml/archive/master.tar.gz
      - https://github.com/ValentinFigue/Sklearn_PyTorch/archive/1b56a43e41de331ecdf73d08418f75bb34c9fa06.tar.gz