name: karmadock channels: - milagraph - pyg - pytorch - conda-forge - defaults dependencies: - _libgcc_mutex=0.1=conda_forge - _openmp_mutex=4.5=2_gnu - ambertools=22.0=py39h464e725_3 - anyio=3.6.2=pyhd8ed1ab_0 - argon2-cffi=21.3.0=pyhd8ed1ab_0 - argon2-cffi-bindings=21.2.0=py39hb9d737c_3 - arpack=3.7.0=hdefa2d7_2 - astunparse=1.6.3=pyhd8ed1ab_0 - attrs=22.2.0=pyh71513ae_0 - autopep8=1.6.0=pyhd3eb1b0_1 - backcall=0.2.0=pyh9f0ad1d_0 - backports=1.0=pyhd8ed1ab_3 - backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0 - beautifulsoup4=4.11.2=pyha770c72_0 - bio-embeddings-esm=0.2.1=pyhd8ed1ab_0 - blas=1.0=mkl - bleach=6.0.0=pyhd8ed1ab_0 - blosc=1.21.3=hafa529b_0 - boost=1.74.0=py39h5472131_5 - boost-cpp=1.74.0=h75c5d50_8 - brotli=1.0.9=h166bdaf_7 - brotli-bin=1.0.9=h166bdaf_7 - brotlipy=0.7.0=py39h27cfd23_1003 - brunsli=0.1=h9c3ff4c_0 - bzip2=1.0.8=h7f98852_4 - c-ares=1.18.1=h7f98852_0 - ca-certificates=2022.12.7=ha878542_0 - cached-property=1.5.2=hd8ed1ab_1 - cached_property=1.5.2=pyha770c72_1 - cairo=1.16.0=ha61ee94_1014 - certifi=2022.12.7=pyhd8ed1ab_0 - cffi=1.15.1=py39h74dc2b5_0 - cfitsio=3.470=hb418390_7 - cftime=1.6.2=py39h2ae25f5_1 - charls=2.2.0=h2531618_0 - charset-normalizer=2.0.4=pyhd3eb1b0_0 - click=8.1.3=unix_pyhd8ed1ab_2 - cloudpickle=2.2.0=pyhd8ed1ab_0 - comm=0.1.2=pyhd8ed1ab_0 - contourpy=1.0.5=py39hf939315_0 - cryptography=38.0.1=py39h9ce1e76_0 - cudatoolkit=11.3.1=h2bc3f7f_2 - curl=7.86.0=h2283fc2_1 - cycler=0.11.0=pyhd8ed1ab_0 - cython=0.29.33=py39h227be39_0 - cytoolz=0.12.0=py39hb9d737c_1 - dask-core=2022.12.1=pyhd8ed1ab_0 - dataclasses=0.8=pyhc8e2a94_3 - debugpy=1.6.6=py39h227be39_0 - decorator=5.1.1=pyhd8ed1ab_0 - defusedxml=0.7.1=pyhd8ed1ab_0 - entrypoints=0.4=pyhd8ed1ab_0 - executing=1.2.0=pyhd8ed1ab_0 - expat=2.4.9=h27087fc_0 - fasteners=0.17.3=pyhd8ed1ab_0 - ffmpeg=4.3=hf484d3e_0 - fftw=3.3.10=nompi_hf0379b8_106 - flit-core=3.8.0=pyhd8ed1ab_0 - 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=hab24e00_0 - fontconfig=2.14.1=hc2a2eb6_0 - fonts-conda-ecosystem=1=0 - fonts-conda-forge=1=0 - fonttools=4.38.0=py39hb9d737c_0 - freetype=2.12.1=hca18f0e_0 - fsspec=2022.11.0=pyhd8ed1ab_0 - gensim=4.3.0=py39h2ad29b5_1 - gettext=0.21.1=h27087fc_0 - giflib=5.2.1=h36c2ea0_2 - gmp=6.2.1=h295c915_3 - gnutls=3.6.15=he1e5248_0 - greenlet=1.1.3=py39h5a03fae_0 - griddataformats=1.0.1=pyhd8ed1ab_0 - gsd=2.6.1=py39h2ae25f5_0 - h5py=3.7.0=nompi_py39h817c9c5_102 - hdf4=4.2.15=h9772cbc_5 - hdf5=1.12.2=nompi_h4df4325_100 - icu=70.1=h27087fc_0 - idna=3.4=py39h06a4308_0 - imagecodecs=2021.8.26=py39hf0132c2_1 - imageio=2.19.3=py39h06a4308_0 - importlib_metadata=6.0.0=hd8ed1ab_0 - importlib_resources=5.10.2=pyhd8ed1ab_0 - intel-openmp=2021.4.0=h06a4308_3561 - ipykernel=6.21.2=pyh210e3f2_0 - ipython_genutils=0.2.0=py_1 - ipywidgets=7.7.3=pyhd8ed1ab_0 - jinja2=3.0.3=pyhd3eb1b0_0 - joblib=1.1.1=py39h06a4308_0 - jpeg=9e=h166bdaf_2 - jsonschema=4.17.3=pyhd8ed1ab_0 - jupyter_client=8.0.3=pyhd8ed1ab_0 - jupyter_core=4.12.0=py39hf3d152e_0 - jupyter_events=0.6.3=pyhd8ed1ab_0 - jupyter_server=2.3.0=pyhd8ed1ab_0 - jupyter_server_terminals=0.4.4=pyhd8ed1ab_1 - jupyterlab_pygments=0.2.2=pyhd8ed1ab_0 - jupyterlab_widgets=1.0.0=pyhd3eb1b0_1 - jxrlib=1.1=h7f98852_2 - keyutils=1.6.1=h166bdaf_0 - kiwisolver=1.4.4=py39hf939315_0 - krb5=1.19.3=h08a2579_0 - lame=3.100=h7b6447c_0 - lcms2=2.12=hddcbb42_0 - ld_impl_linux-64=2.39=hc81fddc_0 - lerc=3.0=h295c915_0 - libaec=1.0.6=h9c3ff4c_0 - libblas=3.9.0=12_linux64_mkl - libbrotlicommon=1.0.9=h166bdaf_7 - libbrotlidec=1.0.9=h166bdaf_7 - libbrotlienc=1.0.9=h166bdaf_7 - libcurl=7.86.0=h2283fc2_1 - libdeflate=1.8=h7f8727e_5 - libedit=3.1.20191231=he28a2e2_2 - libev=4.33=h516909a_1 - libffi=3.4.2=h7f98852_5 - libgcc-ng=12.2.0=h65d4601_19 - libgfortran-ng=12.2.0=h69a702a_19 - libgfortran5=12.2.0=h337968e_19 - libglib=2.74.0=h7a41b64_0 - libgomp=12.2.0=h65d4601_19 - libiconv=1.17=h166bdaf_0 - libidn2=2.3.2=h7f8727e_0 - liblapack=3.9.0=12_linux64_mkl - libnetcdf=4.8.1=nompi_h261ec11_106 - libnghttp2=1.47.0=hff17c54_1 - libnsl=2.0.0=h7f98852_0 - libopenblas=0.3.21=pthreads_h78a6416_3 - libpng=1.6.38=h753d276_0 - libsodium=1.0.18=h36c2ea0_1 - libsqlite=3.39.4=h753d276_0 - libssh2=1.10.0=hf14f497_3 - libstdcxx-ng=12.2.0=h46fd767_19 - libtasn1=4.16.0=h27cfd23_0 - libtiff=4.4.0=hecacb30_2 - libunistring=0.9.10=h27cfd23_0 - libuuid=2.32.1=h7f98852_1000 - libwebp=1.2.4=h522a892_0 - libwebp-base=1.2.4=h166bdaf_0 - libxcb=1.13=h7f98852_1004 - libxml2=2.10.3=h7463322_0 - libxslt=1.1.37=h873f0b0_0 - libzip=1.9.2=hc929e4a_1 - libzlib=1.2.13=h166bdaf_4 - libzopfli=1.0.3=h9c3ff4c_0 - locket=1.0.0=pyhd8ed1ab_0 - lxml=4.9.2=py39h14694de_0 - lz4-c=1.9.3=h9c3ff4c_1 - lzo=2.10=h516909a_1000 - markupsafe=2.1.1=py39h7f8727e_0 - matplotlib-base=3.6.1=py39hf9fd14e_0 - matplotlib-inline=0.1.6=pyhd8ed1ab_0 - mdanalysis=2.3.0=py39h4661b88_1 - mdtraj=1.9.7=py39h62423bb_4 - mistune=2.0.5=pyhd8ed1ab_0 - mkl=2021.4.0=h06a4308_640 - mkl-service=2.4.0=py39h7f8727e_0 - mkl_fft=1.3.1=py39hd3c417c_0 - mkl_random=1.2.2=py39h51133e4_0 - mmtf-python=1.1.3=pyhd8ed1ab_0 - mrcfile=1.4.3=pyhd8ed1ab_0 - msgpack-python=1.0.4=py39hf939315_1 - munkres=1.1.4=pyh9f0ad1d_0 - nbclassic=0.5.2=pyhd8ed1ab_0 - nbclient=0.7.2=pyhd8ed1ab_0 - nbconvert=7.2.9=pyhd8ed1ab_0 - nbconvert-core=7.2.9=pyhd8ed1ab_0 - nbconvert-pandoc=7.2.9=pyhd8ed1ab_0 - nbformat=5.7.3=pyhd8ed1ab_0 - ncurses=6.3=h27087fc_1 - nest-asyncio=1.5.6=pyhd8ed1ab_0 - netcdf-fortran=4.6.0=nompi_he1eeb6f_102 - netcdf4=1.6.2=nompi_py39hfaa66c4_100 - nettle=3.7.3=hbbd107a_1 - networkx=2.8.7=pyhd8ed1ab_0 - ninja=1.11.0=h924138e_0 - notebook=6.5.2=pyha770c72_1 - notebook-shim=0.2.2=pyhd8ed1ab_0 - numexpr=2.8.4=py39he184ba9_0 - numpy=1.23.3=py39h14f4228_0 - numpy-base=1.23.3=py39h31eccc5_0 - ocl-icd=2.3.1=h7f98852_0 - ocl-icd-system=1.0.0=1 - oddt=0.7=pyh500f238_0 - openbabel=3.1.1=py39h80c93ca_5 - openff-amber-ff-ports=0.0.3=pyh6c4a22f_0 - openff-forcefields=2.0.0=pyh6c4a22f_0 - openff-interchange=0.2.3=pyhd8ed1ab_1 - openff-interchange-base=0.2.3=pyhd8ed1ab_1 - openff-toolkit=0.12.0=pyhd8ed1ab_0 - openff-toolkit-base=0.12.0=pyhd8ed1ab_0 - openff-units=0.2.0=pyh1a96a4e_0 - openff-utilities=0.1.8=pyh1a96a4e_0 - openh264=2.1.1=h4ff587b_0 - openjpeg=2.5.0=h7d73246_1 - openmm=8.0.0=py39hc5dd2c2_0 - openmmforcefields=0.11.2=pyhd8ed1ab_1 - openssl=3.0.8=h0b41bf4_0 - packaging=21.3=pyhd8ed1ab_0 - packmol=20.010=h86c2bf4_0 - pandas=1.5.1=py39h4661b88_0 - pandoc=2.19.2=h32600fe_1 - pandocfilters=1.5.0=pyhd8ed1ab_0 - panedr=0.7.1=pyhd8ed1ab_0 - parmed=3.4.4=py39h227be39_0 - parso=0.8.3=pyhd8ed1ab_0 - partd=1.3.0=pyhd8ed1ab_0 - patsy=0.5.3=pyhd8ed1ab_0 - pbr=5.11.1=pyhd8ed1ab_0 - pcre2=10.37=hc3806b6_1 - pdbfixer=1.8.1=pyh6c4a22f_0 - perl=5.32.1=2_h7f98852_perl5 - pexpect=4.8.0=pyh1a96a4e_2 - pickleshare=0.7.5=py_1003 - pillow=9.2.0=py39hd5dbb17_2 - pint=0.20.1=pyhd8ed1ab_0 - pip=22.3=pyhd8ed1ab_0 - pixman=0.40.0=h36c2ea0_0 - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0 - prometheus_client=0.16.0=pyhd8ed1ab_0 - pthread-stubs=0.4=h36c2ea0_1001 - ptyprocess=0.7.0=pyhd3deb0d_0 - pure_eval=0.2.2=pyhd8ed1ab_0 - pycairo=1.21.0=py39h0934665_1 - pycodestyle=2.10.0=py39h06a4308_0 - pycparser=2.21=pyhd3eb1b0_0 - pydantic=0.18.2=py_0 - pyedr=0.7.1=pyhd8ed1ab_0 - pyg=2.1.0=py39_torch_1.12.0_cu113 - pyopenssl=22.0.0=pyhd3eb1b0_0 - pyparsing=3.0.9=pyhd8ed1ab_0 - pyrsistent=0.19.3=py39h72bdee0_0 - pysocks=1.7.1=py39h06a4308_0 - pytables=3.7.0=py39h6a7961f_3 - python=3.9.13=h2660328_0_cpython - python-constraint=1.4.0=py_0 - python-dateutil=2.8.2=pyhd8ed1ab_0 - python-fastjsonschema=2.16.2=pyhd8ed1ab_0 - python-json-logger=2.0.6=pyhd8ed1ab_0 - python-lmdb=1.3.0=py39he80948d_0 - python_abi=3.9=2_cp39 - pytorch=1.12.1=py3.9_cuda11.3_cudnn8.3.2_0 - pytorch-cluster=1.6.0=py39_torch_1.12.0_cu113 - pytorch-mutex=1.0=cuda - pytorch-scatter=2.0.9=py39_torch_1.12.0_cu113 - pytorch-sparse=0.6.15=py39_torch_1.12.0_cu113 - pytz=2022.5=pyhd8ed1ab_0 - pywavelets=1.4.1=py39h389d5f1_0 - pyyaml=6.0=py39hb9d737c_5 - pyzmq=25.0.0=py39h0be026e_0 - rdkit=2022.03.5=py39h89e00b9_0 - readline=8.1.2=h0f457ee_0 - reportlab=3.5.68=py39he59360d_1 - requests=2.28.1=py39h06a4308_0 - rfc3339-validator=0.1.4=pyhd8ed1ab_0 - rfc3986-validator=0.1.1=pyh9f0ad1d_0 - scikit-image=0.19.3=py39h4661b88_2 - scikit-learn=1.1.2=py39h6a678d5_0 - scipy=1.9.1=py39h14f4228_0 - seaborn=0.11.2=hd8ed1ab_0 - seaborn-base=0.11.2=pyhd8ed1ab_0 - send2trash=1.8.0=pyhd8ed1ab_0 - setuptools=65.5.0=pyhd8ed1ab_0 - six=1.16.0=pyh6c4a22f_0 - smart_open=6.3.0=pyha770c72_0 - smirnoff99frosst=1.1.0=pyh44b312d_0 - snappy=1.1.9=hbd366e4_2 - sniffio=1.3.0=pyhd8ed1ab_0 - soupsieve=2.3.2.post1=pyhd8ed1ab_0 - sqlalchemy=1.4.42=py39hb9d737c_0 - sqlite=3.39.4=h4ff8645_0 - stack_data=0.6.2=pyhd8ed1ab_0 - statsmodels=0.13.5=py39h2ae25f5_2 - terminado=0.17.1=pyh41d4057_0 - threadpoolctl=2.2.0=pyh0d69192_0 - tidynamics=1.0.0=py_0 - tifffile=2021.4.8=pyhd8ed1ab_0 - tinycss2=1.2.1=pyhd8ed1ab_0 - tinydb=4.7.1=pyhd8ed1ab_0 - tk=8.6.12=h27826a3_0 - toml=0.10.2=pyhd3eb1b0_0 - toolz=0.12.0=pyhd8ed1ab_0 - torchaudio=0.12.1=py39_cu113 - torchdrug=0.2.0=h28a677d - torchvision=0.13.1=py39_cu113 - tornado=6.2=py39hb9d737c_1 - tqdm=4.64.1=py39h06a4308_0 - typing_extensions=4.3.0=py39h06a4308_0 - tzdata=2022e=h191b570_0 - unicodedata2=14.0.0=py39hb9d737c_1 - urllib3=1.26.12=py39h06a4308_0 - validators=0.18.2=pyhd3deb0d_0 - webencodings=0.5.1=py_1 - websocket-client=1.5.1=pyhd8ed1ab_0 - wheel=0.37.1=pyhd8ed1ab_0 - widgetsnbextension=3.6.0=py39hf3d152e_0 - xmltodict=0.13.0=pyhd8ed1ab_0 - xorg-kbproto=1.0.7=h7f98852_1002 - xorg-libice=1.0.10=h7f98852_0 - xorg-libsm=1.2.3=hd9c2040_1000 - xorg-libx11=1.7.2=h7f98852_0 - xorg-libxau=1.0.9=h7f98852_0 - xorg-libxdmcp=1.1.3=h7f98852_0 - xorg-libxext=1.3.4=h7f98852_1 - xorg-libxrender=0.9.10=h7f98852_1003 - xorg-libxt=1.2.1=h7f98852_2 - xorg-renderproto=0.11.1=h7f98852_1002 - xorg-xextproto=7.3.0=h7f98852_1002 - xorg-xproto=7.0.31=h7f98852_1007 - xz=5.2.6=h166bdaf_0 - yaml=0.2.5=h7f98852_2 - zeromq=4.3.4=h9c3ff4c_1 - zfp=0.5.5=h9c3ff4c_8 - zlib=1.2.13=h166bdaf_4 - zstd=1.5.2=h6239696_4 - pip: - absl-py==1.3.0 - amberlite==22.0 - amberutils==21.0 - antlr4-python3-runtime==4.9.3 - asttokens==2.1.0 - biopython==1.76 - cachetools==5.2.0 - captum==0.2.0 - cilog==1.2.3 - dive-into-graphs==1.0.0 - docker-pycreds==0.4.0 - et-xmlfile==1.1.0 - gitdb==4.0.9 - gitpython==3.1.29 - google-auth==2.14.0 - google-auth-oauthlib==0.4.6 - grpcio==1.50.0 - hydra-core==1.2.0 - importlib-metadata==5.0.0 - ipython==8.6.0 - jedi==0.18.1 - llvmlite==0.39.1 - markdown==3.4.1 - mmpbsa-py==16.0 - mpmath==1.2.1 - mypy-extensions==0.4.3 - numba==0.56.4 - oauthlib==3.2.2 - omegaconf==2.2.3 - openpyxl==3.0.10 - packmol-memgen==1.2.3rc0 - pathtools==0.1.2 - pdb4amber==22.0 - prefetch-generator==1.0.1 - prody==2.2.0 - promise==2.3 - prompt-toolkit==3.0.32 - protobuf==3.19.6 - psutil==5.9.3 - pyasn1==0.4.8 - pyasn1-modules==0.2.8 - pycocotools==2.0.6 - pygments==2.13.0 - pyscf==1.7.6.post1 - pytraj==2.0.6 - rdkit-pypi==2022.9.1 - requests-oauthlib==1.3.1 - rmsd==1.4 - rsa==4.9 - sander==22.0 - sentry-sdk==1.10.1 - setproctitle==1.3.2 - shap==0.41.0 - shortuuid==1.0.9 - slicer==0.0.7 - smmap==5.0.0 - stack-data==0.6.0 - sympy==1.11.1 - tabulate==0.9.0 - tensorboard==2.10.1 - tensorboard-data-server==0.6.1 - tensorboard-plugin-wit==1.8.1 - timm==0.3.2 - traitlets==5.5.0 - typed-argument-parser==1.7.2 - typing-inspect==0.8.0 - wandb==0.13.4 - wcwidth==0.2.5 - werkzeug==2.2.2 - zipp==3.10.0 prefix: karmadock