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env.yml
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name: MolSnapper
channels:
- pytorch
- pyg
- oddt
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- abseil-cpp=20211102.0=hd4dd3e8_0
- absl-py=1.4.0=py39h06a4308_0
- aiohttp=3.8.3=py39h5eee18b_0
- aiosignal=1.2.0=pyhd3eb1b0_0
- alabaster=0.7.12=pyhd3eb1b0_0
- async-timeout=4.0.2=py39h06a4308_0
- attrs=22.1.0=py39h06a4308_0
- babel=2.11.0=py39h06a4308_0
- blas=1.0=mkl
- blinker=1.4=py39h06a4308_0
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- bottleneck=1.3.5=py39h7deecbd_0
- brotlipy=0.7.0=py39h27cfd23_1003
- bzip2=1.0.8=h7f98852_4
- c-ares=1.19.0=h5eee18b_0
- ca-certificates=2024.3.11=h06a4308_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.16.0=hb05425b_5
- certifi=2024.2.2=py39h06a4308_0
- cffi=1.15.1=py39h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.4=py39h06a4308_0
- colorama=0.4.6=py39h06a4308_0
- cryptography=41.0.2=py39h22a60cf_0
- cuda-cudart=11.7.99=0
- cuda-cupti=11.7.101=0
- cuda-libraries=11.7.1=0
- cuda-nvrtc=11.7.99=0
- cuda-nvtx=11.7.91=0
- cuda-runtime=11.7.1=0
- cycler=0.11.0=pyhd3eb1b0_0
- docutils=0.18.1=py39h06a4308_3
- easydict=1.9=py_0
- expat=2.5.0=hcb278e6_1
- filelock=3.9.0=py39h06a4308_0
- fontconfig=2.14.1=hef1e5e3_0
- freetype=2.10.4=hca18f0e_2
- frozenlist=1.3.3=py39h5eee18b_0
- giflib=5.2.1=h5eee18b_3
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py39heeb90bb_0
- google-auth=2.6.0=pyhd3eb1b0_0
- google-auth-oauthlib=0.5.2=py39h06a4308_0
- greenlet=2.0.2=py39h3d6467e_1
- grpc-cpp=1.48.2=he1ff14a_1
- grpcio=1.48.2=py39he1ff14a_1
- icu=70.1=h27087fc_0
- idna=3.4=py39h06a4308_0
- imageio=2.28.1=pyh24c5eb1_0
- imagesize=1.4.1=py39h06a4308_0
- importlib-metadata=6.0.0=py39h06a4308_0
- intel-openmp=2023.1.0=hdb19cb5_46305
- jbig=2.1=h7f98852_2003
- jinja2=3.1.2=py39h06a4308_0
- joblib=1.2.0=py39h06a4308_0
- jpeg=9e=h5eee18b_1
- kiwisolver=1.4.4=py39h6a678d5_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libcublas=11.10.3.66=0
- libcufft=10.7.2.124=h4fbf590_0
- libcufile=1.6.1.9=0
- libcurand=10.3.2.106=0
- libcusolver=11.4.0.1=0
- libcusparse=11.7.4.91=0
- libdeflate=1.8=h7f8727e_5
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libiconv=1.17=h166bdaf_0
- libnpp=11.7.4.75=0
- libnsl=2.0.0=h7f98852_0
- libnvjpeg=11.8.0.2=0
- libpng=1.6.39=h5eee18b_0
- libprotobuf=3.20.3=he621ea3_0
- libsqlite=3.43.0=h2797004_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.3.0=h6f004c6_2
- libuuid=2.38.1=h0b41bf4_0
- libwebp=1.2.4=h11a3e52_1
- libwebp-base=1.2.4=h5eee18b_1
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h22db469_4
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=14.0.6=h9e868ea_0
- lz4-c=1.9.4=h6a678d5_0
- markdown=3.4.1=py39h06a4308_0
- markupsafe=2.1.1=py39h7f8727e_0
- matplotlib=3.3.2=0
- matplotlib-base=3.3.2=py39hd261b2b_0
- mkl=2023.1.0=h213fc3f_46343
- mkl-service=2.4.0=py39h5eee18b_1
- mkl_fft=1.3.6=py39h417a72b_1
- mkl_random=1.2.2=py39h417a72b_1
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.3.0=py39h06a4308_0
- multidict=6.0.2=py39h5eee18b_0
- ncurses=6.4=h6a678d5_0
- networkx=3.1=py39h06a4308_0
- numexpr=2.8.4=py39hc78ab66_1
- numpy=1.25.2=py39h5f9d8c6_0
- numpy-base=1.25.2=py39hb5e798b_0
- numpydoc=1.5.0=py39h06a4308_0
- oauthlib=3.2.2=py39h06a4308_0
- oddt=0.7=py_0
- openbabel=3.1.1=py39h71cce9b_4
- openssl=3.1.2=hd590300_0
- packaging=23.2=py39h06a4308_0
- pandas=1.5.3=py39h417a72b_0
- pcre=8.45=h295c915_0
- pillow=9.4.0=py39h6a678d5_0
- pip=23.2.1=py39h06a4308_0
- pixman=0.40.0=h7f8727e_1
- protobuf=3.20.3=py39h6a678d5_0
- psutil=5.9.0=py39h5eee18b_0
- pyasn1=0.4.8=pyhd3eb1b0_0
- pyasn1-modules=0.2.8=py_0
- pycairo=1.24.0=py39hc92de75_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.3.1=py39_torch_2.0.0_cu117
- pygments=2.15.1=py39h06a4308_1
- pyjwt=2.4.0=py39h06a4308_0
- pyopenssl=23.2.0=py39h06a4308_0
- pyparsing=3.0.9=py39h06a4308_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.18=h0755675_0_cpython
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-lmdb=1.4.1=py39h227be39_0
- python_abi=3.9=2_cp39
- pytorch=2.0.1=py3.9_cuda11.7_cudnn8.5.0_0
- pytorch-cuda=11.7=h778d358_5
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.2=py39_torch_2.0.0_cu117
- pytz=2022.7=py39h06a4308_0
- pyyaml=6.0.1=py39hd1e30aa_0
- rdkit=2022.03.5=py39h89e00b9_0
- re2=2022.04.01=h295c915_0
- readline=8.2=h5eee18b_0
- reportlab=3.6.12=py39h5eee18b_0
- requests=2.31.0=py39h06a4308_0
- requests-oauthlib=1.3.0=py_0
- rsa=4.7.2=pyhd3eb1b0_1
- scikit-learn=1.2.2=py39hc236052_2
- scipy=1.11.1=py39h5f9d8c6_0
- setuptools=68.0.0=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- snowballstemmer=2.2.0=pyhd3eb1b0_0
- sphinx=5.0.2=py39h06a4308_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
- sqlalchemy=1.4.49=py39hd1e30aa_0
- sqlite=3.41.2=h5eee18b_0
- sympy=1.11.1=py39h06a4308_0
- tbb=2021.8.0=hdb19cb5_0
- tensorboard=2.13.0=pyhd8ed1ab_0
- tensorboard-data-server=0.7.0=py39h52d8a92_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- torchtriton=2.0.0=py39
- tornado=6.3.2=py39h5eee18b_0
- tqdm=4.65.0=pyhd8ed1ab_1
- typing_extensions=4.7.1=py39h06a4308_0
- tzdata=2023c=h04d1e81_0
- urllib3=1.26.16=py39h06a4308_0
- werkzeug=2.2.3=py39h06a4308_0
- wheel=0.38.4=py39h06a4308_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.8.1=py39h5eee18b_0
- zipp=3.11.0=py39h06a4308_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.5=hfc55251_0
prefix: /homes/ziv/miniconda3/envs/MolSnapper