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environment.yml
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name: SCAR
channels:
- microsoft
- oddt
- conda-forge
- bioconda
- http://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
- https://mirrors.aliyun.com/anaconda/cloud/ursky
- https://mirrors.aliyun.com/anaconda/cloud/stackless
- https://mirrors.aliyun.com/anaconda/cloud/simpleitk
- https://mirrors.aliyun.com/anaconda/cloud/rdkit
- https://mirrors.aliyun.com/anaconda/cloud/rapidsai
- https://mirrors.aliyun.com/anaconda/cloud/qiime2
- https://mirrors.aliyun.com/anaconda/cloud/pyviz
- https://mirrors.aliyun.com/anaconda/cloud/pytorch3d
- https://mirrors.aliyun.com/anaconda/cloud/pytorch-test
- https://mirrors.aliyun.com/anaconda/cloud/pytorch
- https://mirrors.aliyun.com/anaconda/cloud/psi4
- https://mirrors.aliyun.com/anaconda/cloud/plotly
- https://mirrors.aliyun.com/anaconda/cloud/omnia
- https://mirrors.aliyun.com/anaconda/cloud/ohmeta
- https://mirrors.aliyun.com/anaconda/cloud/numba
- https://mirrors.aliyun.com/anaconda/cloud/msys2
- https://mirrors.aliyun.com/anaconda/cloud/mordred-descriptor
- https://mirrors.aliyun.com/anaconda/cloud/menpo
- https://mirrors.aliyun.com/anaconda/cloud/matsci
- https://mirrors.aliyun.com/anaconda/cloud/intel
- https://mirrors.aliyun.com/anaconda/cloud/idaholab
- https://mirrors.aliyun.com/anaconda/cloud/fermi
- https://mirrors.aliyun.com/anaconda/cloud/fastai
- https://mirrors.aliyun.com/anaconda/cloud/dglteam
- https://mirrors.aliyun.com/anaconda/cloud/deepmodeling
- https://mirrors.aliyun.com/anaconda/cloud/conda-forge
- https://mirrors.aliyun.com/anaconda/cloud/caffe2
- https://mirrors.aliyun.com/anaconda/cloud/c4aarch64
- https://mirrors.aliyun.com/anaconda/cloud/bioconda
- https://mirrors.aliyun.com/anaconda/cloud/biobakery
- https://mirrors.aliyun.com/anaconda/cloud/auto
- https://mirrors.aliyun.com/anaconda/cloud/Paddle
- https://mirrors.aliyun.com/anaconda/pkgs/r
- https://mirrors.aliyun.com/anaconda/pkgs/msys2
- https://mirrors.aliyun.com/anaconda/pkgs/main
- https://mirrors.aliyun.com/anaconda/pkgs/free
- https://levinthal:[email protected]
- defaults
dependencies:
- alabaster=0.7.12=pyhd3eb1b0_0
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py39hb82d6ee_2
- arrow-cpp=8.0.0=py39hbd6f097_0
- asttokens=2.0.5=pyhd8ed1ab_0
- attrs=21.4.0=pyhd8ed1ab_0
- aws-c-common=0.6.8=he774522_1
- aws-c-event-stream=0.1.6=h84adeff_1
- aws-checksums=0.1.11=h7f1f1e2_2
- aws-sdk-cpp=1.8.185=h748b112_1
- babel=2.9.1=pyhd3eb1b0_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.1=pyha770c72_0
- biopython=1.79=py39hb82d6ee_2
- bleach=5.0.0=pyhd8ed1ab_0
- blosc=1.21.1=hcbbf2c4_0
- boost=1.74.0=py39hefe7e4c_5
- boost-cpp=1.74.0=h9f4b32c_8
- brotli=1.0.9=h8ffe710_7
- brotli-bin=1.0.9=h8ffe710_7
- brotli-python=1.0.9=py39h99910a6_8
- brotlipy=0.7.0=py39h2bbff1b_1003
- bzip2=1.0.8=h8ffe710_4
- c-ares=1.18.1=h2bbff1b_0
- ca-certificates=2022.9.24=h5b45459_0
- cairo=1.16.0=h60892f0_1002
- certifi=2022.9.24=pyhd8ed1ab_0
- cffi=1.15.0=py39h0878f49_0
- cfitsio=3.470=h2bbff1b_7
- cftime=1.6.2=py39hc266a54_0
- charls=2.2.0=h6c2663c_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.1.3=win_pyhd8ed1ab_2
- cloudpickle=2.2.0=pyhd8ed1ab_0
- colorama=0.4.4=pyh9f0ad1d_0
- cryptography=37.0.1=py39h21b164f_0
- curl=7.82.0=h2bbff1b_0
- cycler=0.11.0=pyhd8ed1ab_0
- cytoolz=0.12.0=py39hb82d6ee_0
- dash=2.7.0=pyhd8ed1ab_0
- dash-bootstrap-components=1.2.1=pyhd8ed1ab_0
- dash-core-components=2.0.0=pyhd8ed1ab_1
- dash-daq=0.5.0=pyh9f0ad1d_1
- dash-html-components=2.0.0=pyhd8ed1ab_1
- dash_colorscales=0.0.4=pyh9f0ad1d_0
- dask-core=2022.9.2=pyhd8ed1ab_0
- debugpy=1.6.0=py39h415ef7b_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- docutils=0.18.1=py39haa95532_3
- dtale=2.9.0=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- et_xmlfile=1.0.1=py_1001
- executing=0.8.3=pyhd8ed1ab_0
- fasteners=0.17.3=pyhd8ed1ab_0
- flask=2.2.2=pyhd8ed1ab_0
- flask-compress=1.13=pyhd8ed1ab_0
- flit-core=3.7.1=pyhd8ed1ab_0
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.10.4=h546665d_1
- fsspec=2022.8.2=pyhd8ed1ab_0
- future=0.18.2=pyhd8ed1ab_6
- gflags=2.2.2=hf6abc00_0
- giflib=5.2.1=h8d14728_2
- glew=2.1.0=h39d44d4_2
- glm=0.9.9.4=h5362a0b_2
- glog=0.4.0=hdd1ffc6_1
- greenlet=1.1.3=py39h415ef7b_0
- griddataformats=1.0.1=pyhd8ed1ab_0
- gsd=2.6.0=py39h5d4886f_0
- h5py=2.10.0=nompi_py39hf27771d_106
- hdf4=4.2.15=h0e5069d_3
- hdf5=1.10.6=nompi_h5268f04_1114
- icu=64.2=he025d50_1
- idna=3.3=pyhd3eb1b0_0
- imagecodecs=2021.8.26=py39hc0a7faf_1
- imageio=2.22.0=pyhfa7a67d_0
- imagesize=1.4.1=py39haa95532_0
- importlib-metadata=4.11.3=py39hcbf5309_1
- importlib_resources=5.7.1=pyhd8ed1ab_1
- intel-openmp=2022.0.0=h57928b3_3663
- ipykernel=6.13.0=py39h832f523_0
- ipython=8.3.0=py39hcbf5309_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.7.0=pyhd8ed1ab_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.18.1=py39hcbf5309_1
- jinja2=3.1.2=pyhd8ed1ab_0
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h8ffe710_1
- jsonschema=4.5.1=pyhd8ed1ab_0
- jupyter=1.0.0=py39hcbf5309_7
- jupyter_client=7.3.1=pyhd8ed1ab_0
- jupyter_console=6.4.3=pyhd8ed1ab_0
- jupyter_core=4.10.0=py39hcbf5309_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_widgets=1.1.0=pyhd8ed1ab_0
- kiwisolver=1.4.4=py39h2e07f2f_0
- lcms2=2.12=h2a16943_0
- lerc=3.0=h0e60522_0
- libaec=1.0.6=h39d44d4_0
- libblas=3.9.0=14_win64_mkl
- libbrotlicommon=1.0.9=h8ffe710_7
- libbrotlidec=1.0.9=h8ffe710_7
- libbrotlienc=1.0.9=h8ffe710_7
- libcblas=3.9.0=14_win64_mkl
- libcurl=7.82.0=h86230a5_0
- libdeflate=1.8=h2bbff1b_5
- libffi=3.4.2=h8ffe710_5
- libiconv=1.16=he774522_0
- liblapack=3.9.0=14_win64_mkl
- libnetcdf=4.8.1=nompi_hf689e7d_100
- libpng=1.6.37=h1d00b33_2
- libprotobuf=3.20.1=h23ce68f_0
- libsodium=1.0.18=h8d14728_1
- libssh2=1.10.0=h680486a_2
- libthrift=0.15.0=h636ae23_1
- libtiff=4.4.0=h8a3f274_0
- libwebp=1.2.4=h8ffe710_0
- libwebp-base=1.2.4=h8ffe710_0
- libxml2=2.9.14=hf5bbc77_0
- libzip=1.9.2=hfed4ece_1
- libzlib=1.2.13=hcfcfb64_4
- libzopfli=1.0.3=h0e60522_0
- locket=1.0.0=pyhd8ed1ab_0
- lz4=4.0.2=py39hf617134_0
- lz4-c=1.9.3=h8ffe710_1
- m2w64-gcc-libgfortran=5.3.0=6
- m2w64-gcc-libs=5.3.0=7
- m2w64-gcc-libs-core=5.3.0=7
- m2w64-gmp=6.1.0=2
- m2w64-libwinpthread-git=5.0.0.4634.697f757=2
- markupsafe=2.1.1=py39hb82d6ee_1
- matplotlib-base=3.5.3=py39h581301d_0
- matplotlib-inline=0.1.3=pyhd8ed1ab_0
- mdanalysis=2.3.0=py39h2ba5b7c_0
- missingno=0.4.2=py_1
- mistune=0.8.4=py39hb82d6ee_1005
- mkl=2022.0.0=h0e2418a_796
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mrcfile=1.4.3=pyhd8ed1ab_0
- msgpack-python=1.0.4=py39h2e07f2f_0
- msys2-conda-epoch=20160418=1
- munkres=1.1.4=pyh9f0ad1d_0
- nbclient=0.6.3=pyhd8ed1ab_0
- nbconvert=6.5.0=pyhd8ed1ab_0
- nbconvert-core=6.5.0=pyhd8ed1ab_0
- nbconvert-pandoc=6.5.0=pyhd8ed1ab_0
- nbformat=5.4.0=pyhd8ed1ab_0
- nest-asyncio=1.5.5=pyhd8ed1ab_0
- netcdf4=1.5.7=py39h3de5c98_1
- networkx=2.8.7=pyhd8ed1ab_0
- notebook=6.4.11=pyha770c72_0
- numpy=1.22.3=py39h0948cea_2
- numpydoc=1.4.0=py39haa95532_0
- oddt=0.7=py_0
- openbabel=3.1.1=py39hfc62d72_3
- openjpeg=2.5.0=hb211442_0
- openpyxl=3.0.9=pyhd8ed1ab_0
- openssl=1.1.1s=hcfcfb64_0
- packaging=21.3=pyhd8ed1ab_0
- pandas=1.4.3=py39h2e25243_0
- pandoc=2.18=h57928b3_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- partd=1.3.0=pyhd8ed1ab_0
- patsy=0.5.3=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=9.2.0=py39hdc2b20a_1
- pip=22.1=pyhd8ed1ab_0
- pixman=0.38.0=hfa6e2cd_1003
- playwright=v1.27.1=py39_0
- plotly=5.11.0=pyhd8ed1ab_0
- pmw=2.0.1=py39hcbf5309_1006
- prometheus_client=0.14.1=pyhd8ed1ab_0
- prompt-toolkit=3.0.29=pyha770c72_0
- prompt_toolkit=3.0.29=hd8ed1ab_0
- psutil=5.9.0=py39hb82d6ee_1
- pure_eval=0.2.2=pyhd8ed1ab_0
- pyarrow=8.0.0=py39h953b917_0
- pycairo=1.21.0=py39h1f09dad_1
- pycparser=2.21=pyhd8ed1ab_0
- pyee=8.1.0=pyhd8ed1ab_0
- pygments=2.12.0=pyhd8ed1ab_0
- pymol-open-source=2.5.0=py39h5616056_6
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.9.2=py39hd77b12b_6
- pyreadline=2.1=py39hcbf5309_1006
- pyrsistent=0.18.1=py39hb82d6ee_1
- pysocks=1.7.1=py39haa95532_0
- python=3.9.12=h9a09f29_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.15.3=pyhd8ed1ab_0
- python_abi=3.9=2_cp39
- pytz=2022.1=pyhd8ed1ab_0
- pywavelets=1.3.0=py39h5d4886f_1
- pywin32=303=py39hb82d6ee_0
- pywinpty=2.0.5=py39h99910a6_1
- pyyaml=6.0=py39hb82d6ee_4
- pyzmq=22.3.0=py39he46f08e_2
- qt=5.9.7=h506e8af_3
- qtconsole=5.3.0=pyhd8ed1ab_0
- qtconsole-base=5.3.0=pyhd8ed1ab_0
- qtpy=2.1.0=pyhd8ed1ab_0
- rdkit=2022.03.5=py39hfadf033_0
- re2=2022.04.01=h0e60522_0
- reportlab=3.5.68=py39h12d40c5_1
- requests=2.28.1=pyhd8ed1ab_0
- scikit-image=0.19.3=py39h2e25243_1
- scikit-learn=1.1.2=py39hfd4428b_0
- scipy=1.9.1=py39h316f440_0
- seaborn=0.12.0=hd8ed1ab_0
- seaborn-base=0.12.0=pyhd8ed1ab_0
- send2trash=1.8.0=pyhd8ed1ab_0
- setuptools=62.2.0=py39hcbf5309_0
- sip=4.19.13=py39hd77b12b_0
- six=1.16.0=pyh6c4a22f_0
- snappy=1.1.9=h82413e6_1
- snowballstemmer=2.2.0=pyhd3eb1b0_0
- soupsieve=2.3.1=pyhd8ed1ab_0
- sphinx=5.0.2=py39haa95532_0
- sphinxcontrib-applehelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-devhelp=1.0.2=pyhd3eb1b0_0
- sphinxcontrib-htmlhelp=2.0.0=pyhd3eb1b0_0
- sphinxcontrib-jsmath=1.0.1=pyhd3eb1b0_0
- sphinxcontrib-qthelp=1.0.3=pyhd3eb1b0_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd3eb1b0_0
- spyrmsd=0.5.2=pyhd8ed1ab_0
- sqlalchemy=1.4.13=py39hb82d6ee_0
- sqlite=3.38.5=h8ffe710_0
- squarify=0.4.3=py_0
- stack_data=0.2.0=pyhd8ed1ab_0
- statsmodels=0.13.2=py39h5d4886f_0
- strsimpy=0.1.9=pyh9f0ad1d_0
- tbb=2021.5.0=h2d74725_1
- tenacity=8.1.0=pyhd8ed1ab_0
- terminado=0.13.3=py39hcbf5309_1
- threadpoolctl=3.1.0=pyh8a188c0_0
- tidynamics=1.0.0=py_0
- tifffile=2021.4.8=pyhd8ed1ab_0
- tinycss2=1.1.1=pyhd8ed1ab_0
- tinydb=4.7.0=pyhd8ed1ab_0
- tk=8.6.12=h8ffe710_0
- toolz=0.12.0=pyhd8ed1ab_0
- tornado=6.1=py39hb82d6ee_3
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=5.2.1.post0=pyhd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- tzdata=2022a=h191b570_0
- ucrt=10.0.20348.0=h57928b3_0
- urllib3=1.26.11=py39haa95532_0
- utf8proc=2.6.1=h5343397_0
- vc=14.2=hb210afc_6
- vs2015_runtime=14.29.30139=h890b9b1_8
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- werkzeug=2.2.2=pyhd8ed1ab_0
- wheel=0.37.1=pyhd8ed1ab_0
- widgetsnbextension=3.6.0=py39hcbf5309_0
- win_inet_pton=1.1.0=py39haa95532_0
- winpty=0.4.3=4
- xarray=2022.11.0=pyhd8ed1ab_0
- xlrd=2.0.1=pyhd8ed1ab_3
- xz=5.2.6=h8d14728_0
- yaml=0.2.5=h8ffe710_2
- zeromq=4.3.4=h0e60522_1
- zfp=0.5.5=h0e60522_8
- zipp=3.8.0=pyhd8ed1ab_0
- zlib=1.2.13=hcfcfb64_4
- zstd=1.5.2=h7755175_4
- pip:
- htmlmin==0.1.12
- imagehash==4.3.1
- meeko==0.3.3
- multimethod==1.9
- pandas-profiling==3.4.0
- phik==0.12.2
- pydantic==1.10.2
- sklearn==0.0.post1
- tangled-up-in-unicode==0.2.0
- visions==0.7.5
prefix: C:\ProgramData\Miniconda3\envs\SCAR