init

environment.yml

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+name: SCAR
+channels:
+  - microsoft
+  - oddt
+  - conda-forge
+  - 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:paradox@conda.graylab.jhu.edu
+  - 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