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mol.yml
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name: mol
channels:
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- acpype=2022.7.21=pyhd8ed1ab_1
- ambertools=22.0=py39hcb9d944_3
- appdirs=1.4.4=pyh9f0ad1d_0
- arpack=3.7.0=hdefa2d7_2
- array-api-compat=1.4=pyhd8ed1ab_0
- asttokens=2.4.1=pyhd8ed1ab_0
- at-spi2-atk=2.38.0=h0630a04_3
- at-spi2-core=2.40.3=h0630a04_0
- atk-1.0=2.38.0=hd4edc92_1
- blas=1.0=mkl
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- bottleneck=1.3.6=py39h389d5f1_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=h7f98852_4
- c-ares=1.19.1=hd590300_0
- ca-certificates=2024.2.2=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cairo=1.16.0=hb05425b_3
- cairomm=1.14.4=ha770c72_0
- cairomm-1.0=1.14.4=h09cb3b9_0
- certifi=2024.2.2=pyhd8ed1ab_0
- cffi=1.15.1=py39he91dace_3
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.2.0=py39h7633fee_0
- cryptography=38.0.4=py39h9ce1e76_0
- cuda-cudart=11.8.89=0
- cuda-cupti=11.8.87=0
- cuda-libraries=11.8.0=0
- cuda-nvrtc=11.8.89=0
- cuda-nvtx=11.8.86=0
- cuda-runtime=11.8.0=0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=7.87.0=h6312ad2_0
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.35=py39h3d6467e_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.8.1=py39h3d6467e_0
- decorator=5.1.1=pyhd8ed1ab_0
- epoxy=1.5.10=h166bdaf_1
- exceptiongroup=1.1.3=pyhd8ed1ab_0
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.5.0=h27087fc_0
- ffmpeg=4.3=hf484d3e_0
- fftw=3.3.10=nompi_hf0379b8_106
- filelock=3.9.0=py39h06a4308_0
- flit-core=3.6.0=pyhd3eb1b0_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=hef1e5e3_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.12.1=hca18f0e_1
- freetype-py=2.3.0=pyhd8ed1ab_0
- fribidi=1.0.10=h36c2ea0_0
- gdk-pixbuf=2.42.10=h05c8ddd_0
- get-annotations=0.1.2=pyhd8ed1ab_0
- gettext=0.21.1=h27087fc_0
- giflib=5.2.1=h36c2ea0_2
- glib=2.74.1=h6239696_1
- glib-tools=2.74.1=h6239696_1
- glpk=5.0=h445213a_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py39heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- graph-tool=2.40=py39hc2c1061_0
- graphite2=1.3.13=h58526e2_1001
- greenlet=3.0.1=py39h3d6467e_0
- gromacs=2022.3=nompi_hca75aac_100
- gtk3=3.24.36=h1e7d460_0
- h5py=3.7.0=nompi_py39h817c9c5_102
- harfbuzz=6.0.0=h8e241bc_0
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.12.2=nompi_h2386368_101
- hicolor-icon-theme=0.17=ha770c72_2
- icu=70.1=h27087fc_0
- idna=3.4=py39h06a4308_0
- igraph=0.10.2=ha1f048c_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.18.1=pyh707e725_3
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.2=py39h06a4308_0
- joblib=1.3.2=pyhd8ed1ab_0
- jpeg=9e=h0b41bf4_3
- jupyter_client=8.6.1=pyhd8ed1ab_0
- jupyter_core=5.7.2=py39hf3d152e_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py39h6a678d5_0
- krb5=1.20.1=hf9c8cef_0
- lame=3.100=h7b6447c_0
- lcms2=2.14=hfd0df8a_1
- ld_impl_linux-64=2.38=h1181459_1
- leidenalg=0.9.1=py39h227be39_0
- lerc=3.0=h295c915_0
- libaec=1.0.6=hcb278e6_1
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=12_linux64_mkl
- libcublas=11.11.3.6=0
- libcufft=10.9.0.58=0
- libcufile=1.8.1.2=0
- libcups=2.3.3=h36d4200_3
- libcurand=10.3.4.101=0
- libcurl=7.87.0=h6312ad2_0
- libcusolver=11.4.1.48=0
- libcusparse=11.7.5.86=0
- libdeflate=1.8=h7f8727e_5
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libgirepository=1.74.0=ha2a38d2_1
- libglib=2.74.1=h606061b_1
- libgomp=12.2.0=h65d4601_19
- libhwloc=2.8.0=h32351e8_1
- libiconv=1.17=h166bdaf_0
- libidn2=2.3.2=h7f8727e_0
- liblapack=3.9.0=12_linux64_mkl
- libllvm14=14.0.6=hcd5def8_4
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.51.0=hdcd2b5c_0
- libnpp=11.8.0.86=0
- libnsl=2.0.0=h7f98852_0
- libnvjpeg=11.9.0.86=0
- libopenblas=0.3.21=pthreads_h78a6416_3
- libpng=1.6.39=h753d276_0
- librsvg=2.54.4=h7abd40a_0
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.5.0=h6a678d5_1
- libunistring=0.9.10=h27cfd23_0
- libuv=1.40.0=h7b6447c_0
- libwebp=1.2.4=h1daa5a0_1
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h22db469_4
- libzip=1.9.2=hc869a4a_1
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=15.0.7=h0cdce71_0
- llvmlite=0.41.1=py39h174d805_0
- lz4-c=1.9.3=h9c3ff4c_1
- markupsafe=2.1.1=py39h7f8727e_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- metis=5.1.1=h59595ed_2
- 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
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpi=1.0=openmpi
- mpi4py=3.1.4=py39h5418507_0
- mpmath=1.3.0=py39h06a4308_0
- munkres=1.1.4=pyh9f0ad1d_0
- natsort=8.4.0=pyhd8ed1ab_0
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- netcdf-fortran=4.6.0=nompi_he1eeb6f_102
- nettle=3.7.3=hbbd107a_1
- networkx=3.1=py39h06a4308_0
- numba=0.58.1=py39h615d6bd_0
- numexpr=2.8.4=py39he184ba9_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openbabel=3.1.1=py39h71cce9b_4
- openblas=0.3.21=pthreads_h320a7e8_3
- openh264=2.1.1=h4ff587b_0
- openmpi=4.1.5=h414af15_101
- openssl=1.1.1w=hd590300_0
- packaging=23.2=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=2.1.3=py39hddac248_0
- pango=1.50.12=hd33c08f_1
- parmed=3.4.4=py39h227be39_0
- parso=0.8.4=pyhd8ed1ab_0
- patsy=0.5.3=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pcre2=10.40=hc3806b6_0
- perl=5.32.1=2_h7f98852_perl5
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py39h6a678d5_0
- pip=23.3.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- platformdirs=4.2.0=pyhd8ed1ab_0
- pooch=1.6.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.42=pyha770c72_0
- psutil=5.9.8=py39hd1e30aa_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycairo=1.23.0=py39h23c5bb2_0
- pycparser=2.21=pyhd8ed1ab_0
- pygments=2.17.2=pyhd8ed1ab_0
- pygobject=3.42.2=py39h4e09a1e_1
- pynndescent=0.5.10=pyh1a96a4e_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.15
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-igraph=0.10.2=py39h000617a_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyyaml=6.0.1=py39h5eee18b_0
- pyzmq=25.1.2=py39h8c080ef_0
- qvina=2.1.0=h62396cd_2
- rdkit-dev=2022.09.4=ha770c72_1
- readline=8.2=h5eee18b_0
- reportlab=4.0.7=py39hd1e30aa_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- scanpy=1.9.6=pyhd8ed1ab_0
- scikit-learn=1.3.2=py39ha22ef79_1
- scipy=1.10.1=py39h6183b62_3
- seaborn=0.12.2=hd8ed1ab_0
- seaborn-base=0.12.2=pyhd8ed1ab_0
- session-info=1.0.0=pyhd8ed1ab_0
- setuptools=68.2.2=pyhd8ed1ab_0
- sigcpp-2.0=2.10.8=h27087fc_0
- six=1.16.0=pyh6c4a22f_0
- sparsehash=2.0.4=h9c3ff4c_0
- sqlalchemy=2.0.23=py39hd1e30aa_0
- sqlite=3.40.1=h5082296_0
- stack_data=0.6.2=pyhd8ed1ab_0
- statsmodels=0.14.0=py39h44dd56e_2
- stdlib-list=0.8.0=pyhd8ed1ab_0
- suitesparse=5.10.1=h446ee2e_2
- sympy=1.11.1=py39h06a4308_0
- tbb=2021.7.0=h924138e_1
- texttable=1.7.0=pyhd8ed1ab_0
- threadpoolctl=3.2.0=pyha21a80b_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.2=py39hb9d737c_1
- tqdm=4.66.1=pyhd8ed1ab_0
- traitlets=5.14.2=pyhd8ed1ab_0
- typing-extensions=4.4.0=py39h06a4308_0
- tzdata=2022g=h04d1e81_0
- umap-learn=0.5.5=py39hf3d152e_0
- unicodedata2=15.1.0=py39hd1e30aa_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- wheel=0.41.3=pyhd8ed1ab_0
- xorg-fixesproto=5.0=h7f98852_1002
- xorg-inputproto=2.3.2=h7f98852_1002
- 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-libxext=1.3.4=h7f98852_1
- xorg-libxfixes=5.0.3=h7f98852_1004
- xorg-libxi=1.7.10=h7f98852_0
- xorg-libxt=1.2.1=h7f98852_2
- xorg-libxtst=1.2.3=h7f98852_1002
- xorg-recordproto=1.14.2=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.10=h5eee18b_1
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.5=h59595ed_1
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstandard=0.19.0=py39h29414ee_1
- zstd=1.5.2=h8a70e8d_1
- pip:
- absl-py==2.1.0
- accelerate==0.29.3
- aiofiles==23.2.1
- aiohttp==3.9.3
- aiosignal==1.3.1
- alabaster==0.7.16
- altair==5.3.0
- amberlite==22.0
- amberutils==21.0
- annotated-types==0.6.0
- antlr4-python3-runtime==4.9.3
- anyio==4.3.0
- async-timeout==4.0.3
- attrs==23.2.0
- axial-positional-embedding==0.2.1
- babel==2.14.0
- biopython==1.83
- cell-gears==0.0.2
- click==8.1.7
- contextlib2==21.6.0
- datasets==2.18.0
- dcor==0.6
- deepchem==2.8.0
- deprecated==1.2.14
- dill==0.3.8
- docker-pycreds==0.4.0
- docrep==0.3.2
- docutils==0.20.1
- easydict==1.13
- einops==0.7.0
- et-xmlfile==1.1.0
- etils==1.5.2
- fair-esm==2.0.0
- fastapi==0.110.2
- ffmpy==0.3.2
- flax==0.8.2
- fonttools==4.45.0
- frozenlist==1.4.1
- fschat==0.2.36
- fsspec==2024.2.0
- geomloss==0.2.6
- gitdb==4.0.11
- gitpython==3.1.43
- gradio==4.27.0
- gradio-client==0.15.1
- h11==0.14.0
- httpcore==1.0.5
- httpx==0.27.0
- huggingface-hub==0.22.2
- imagesize==1.4.1
- importlib-resources==6.1.1
- jax==0.4.26
- jaxlib==0.4.26
- jsonschema==4.21.1
- jsonschema-specifications==2023.12.1
- lightning-utilities==0.11.2
- littleutils==0.2.2
- lmdb==1.4.1
- local-attention==1.9.0
- markdown-it-py==3.0.0
- markdown2==2.4.13
- matplotlib==3.8.2
- mdurl==0.1.2
- ml-collections==0.1.1
- ml-dtypes==0.4.0
- mmpbsa-py==16.0
- msgpack==1.0.8
- mudata==0.2.3
- multidict==6.0.5
- multipledispatch==1.0.0
- multiprocess==0.70.16
- nh3==0.2.17
- numpy
- numpydoc==1.7.0
- numpyro==0.14.0
- oddt==0.7
- ogb==1.3.6
- omegaconf==2.3.0
- openpyxl==3.1.2
- opt-einsum==3.3.0
- optax==0.2.2
- orbax==0.1.7
- orbax-checkpoint==0.5.9
- orjson==3.10.1
- outdated==0.2.2
- packmol-memgen==1.2.3rc0
- palettable==3.3.3
- pdb4amber==22.0
- peft==0.10.0
- pool==0.1.2.dev0
- protobuf==4.25.3
- pyarrow==15.0.2
- pyarrow-hotfix==0.6
- pydantic==2.7.1
- pydantic-core==2.18.2
- pydot==2.0.0
- pydub==0.25.1
- pyro-api==0.1.2
- pyro-ppl==1.9.0
- python-multipart==0.0.9
- pytraj==2.0.6
- rdkit==2023.9.6
- referencing==0.35.0
- regex==2024.4.16
- requests==2.31.0
- rich==13.7.1
- rpds-py==0.18.0
- ruff==0.4.2
- safetensors==0.4.3
- sander==22.0
- scib==1.1.5
- scikit-misc==0.3.1
- semantic-version==2.10.0
- sentencepiece==0.2.0
- sentry-sdk==1.44.1
- setproctitle==1.3.3
- shellingham==1.5.4
- shortuuid==1.0.13
- smmap==5.0.1
- sniffio==1.3.1
- snowballstemmer==2.2.0
- sphinx==7.2.6
- sphinxcontrib-applehelp==1.0.8
- sphinxcontrib-devhelp==1.0.6
- sphinxcontrib-htmlhelp==2.0.5
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.7
- sphinxcontrib-serializinghtml==1.1.10
- starlette==0.37.2
- svgwrite==1.4.3
- tabulate==0.9.0
- tensorstore==0.1.56
- tiktoken==0.6.0
- tokenizers==0.19.1
- tomli==2.0.1
- tomlkit==0.12.0
- toolz==0.12.1
- transformers==4.40.1
- typer==0.12.3
- urllib3==2.2.1
- uvicorn==0.29.0
- wandb==0.16.6
- wavedrom==2.0.3.post3
- websockets==11.0.3
- wrapt==1.16.0
- xgboost==2.0.3
- xxhash==3.4.1
- yacs==0.1.8
- yarl==1.9.4