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environment.yml
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environment.yml
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name: GENiPPI
channels:
- rdkit
- openbabel
- conda-forge
- salilab
- http://conda.anaconda.org/psi4
- psi4
- acellera
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- brotlipy=0.7.0=py36h8f6f2f9_1001
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2022.6.15=ha878542_0
- cairo=1.14.12=h8948797_3
- certifi=2021.5.30=py36h5fab9bb_0
- cffi=1.14.6=py36hd8eec40_1
- charset-normalizer=2.1.0=pyhd8ed1ab_0
- colorama=0.4.5=pyhd8ed1ab_0
- conda=4.10.3=py36h5fab9bb_2
- conda-package-handling=1.7.3=py36h8f6f2f9_0
- cryptography=35.0.0=py36hb60f036_0
- decorator=5.1.1=pyhd8ed1ab_0
- expat=2.4.8=h27087fc_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=2.14.0=h8e229c2_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.10.4=h0708190_1
- gettext=0.19.8.1=h73d1719_1008
- glib=2.70.2=h780b84a_4
- glib-tools=2.70.2=h780b84a_4
- icu=58.2=hf484d3e_1000
- idna=3.3=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h9c3ff4c_0
- libblas=3.9.0=15_linux64_openblas
- libboost=1.67.0=h46d08c1_4
- libcblas=3.9.0=15_linux64_openblas
- libdeflate=1.10=h7f98852_0
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libglib=2.70.2=h174f98d_4
- libgomp=12.1.0=h8d9b700_16
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=15_linux64_openblas
- libllvm10=10.0.1=he513fc3_3
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.20=pthreads_h78a6416_0
- libpng=1.6.37=h753d276_3
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtiff=4.3.0=h0fcbabc_4
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.2=h7f98852_1
- libxcb=1.13=h7f98852_1004
- libxml2=2.9.9=h13577e0_2
- libzlib=1.2.12=h166bdaf_1
- llvmlite=0.36.0=py36h05121d2_0
- lz4-c=1.9.3=h9c3ff4c_1
- moleculekit=0.6.7=py36_0
- ncurses=6.3=h27087fc_1
- networkx=2.5=py_0
- numba=0.53.1=py36h1328434_1
- numpy=1.19.5=py36hfc0c790_2
- olefile=0.46=pyh9f0ad1d_1
- openbabel=2.4.1=py36_6
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1q=h166bdaf_0
- pandas=1.1.5=py36h284efc9_0
- pcre=8.45=h9c3ff4c_0
- pillow=8.3.2=py36h676a545_0
- pip=21.3.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- py-boost=1.67.0=py36h04863e7_4
- pycosat=0.6.3=py36h8f6f2f9_1006
- pycparser=2.21=pyhd8ed1ab_0
- pyopenssl=22.0.0=pyhd8ed1ab_0
- pysocks=1.7.1=py36h5fab9bb_3
- python=3.6.15=hb7a2778_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.6=2_cp36m
- pytz=2022.1=pyhd8ed1ab_0
- rdkit=2019.03.4.0=py36hc20afe1_1
- readline=8.1.2=h0f457ee_0
- requests=2.28.1=pyhd8ed1ab_0
- ruamel_yaml=0.15.80=py36h8f6f2f9_1004
- scipy=1.5.3=py36h81d768a_1
- setuptools=58.0.4=py36h5fab9bb_2
- sqlite=3.39.0=h4ff8645_0
- tk=8.6.12=h27826a3_0
- tqdm=4.64.0=pyhd8ed1ab_0
- urllib3=1.26.10=pyhd8ed1ab_0
- wheel=0.37.1=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-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.5=h516909a_1
- yaml=0.2.5=h7f98852_2
- zlib=1.2.12=h166bdaf_1
- zstd=1.5.2=h8a70e8d_2
- pip:
- absl-py==0.15.0
- astunparse==1.6.3
- backcall==0.2.0
- cached-property==1.5.2
- cachetools==4.2.4
- click==8.0.4
- cycler==0.11.0
- dataclasses==0.8
- deprecated==1.2.13
- docopt==0.6.2
- entrypoints==0.4
- flatbuffers==1.12
- gast==0.4.0
- google-auth==2.9.0
- google-auth-oauthlib==0.4.6
- google-pasta==0.2.0
- grpcio==1.34.1
- h5py==3.1.0
- humanize==3.14.0
- importlib-metadata==4.8.3
- importlib-resources==5.4.0
- ipykernel==5.5.6
- ipython==7.16.3
- ipython-genutils==0.2.0
- jedi==0.17.2
- joblib==1.1.1
- jupyter-client==7.1.2
- jupyter-core==4.9.2
- keras-nightly==2.5.0.dev2021032900
- keras-preprocessing==1.1.2
- kiwisolver==1.3.1
- markdown==3.3.7
- matplotlib==3.3.4
- nest-asyncio==1.5.6
- nibabel==3.2.2
- oauthlib==3.2.0
- opt-einsum==3.3.0
- packaging==21.3
- parso==0.7.1
- pexpect==4.8.0
- pickleshare==0.7.5
- pipreqs==0.4.11
- prompt-toolkit==3.0.31
- protobuf==3.19.4
- ptyprocess==0.7.0
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pygments==2.13.0
- pynndescent==0.5.10
- pyparsing==3.0.9
- pyzmq==24.0.1
- requests-oauthlib==1.3.1
- rsa==4.8
- scikit-learn==0.24.2
- simpleitk==2.1.1.2
- six==1.15.0
- tensorboard==2.9.1
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.1
- tensorflow-estimator==2.5.0
- tensorflow-gpu==2.5.0
- termcolor==1.1.0
- threadpoolctl==3.1.0
- torch==1.7.1+cu110
- torchaudio==0.7.2
- torchio==0.18.76
- torchvision==0.8.2+cu110
- tornado==6.1
- traitlets==4.3.3
- typing-extensions==3.7.4.3
- umap-learn==0.5.3
- wcwidth==0.2.5
- werkzeug==2.0.3
- wrapt==1.12.1
- yarg==0.1.10
- zipp==3.6.0
prefix: /home/jmwang/anaconda3/envs/GENiPPI