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dependencies.yml
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dependencies.yml
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name: druggen
channels:
- pytorch
- pyg
- mcs07
- anaconda
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- asttokens=2.0.5=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- boost=1.74.0=py310h7c3ba0c_5
- boost-cpp=1.74.0=h75c5d50_8
- bottleneck=1.3.5=py310ha9d4c09_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotlipy=0.7.0=py310h7f8727e_1002
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2022.10.11=h06a4308_0
- cairo=1.16.0=hb05425b_3
- certifi=2022.12.7=py310h06a4308_0
- cffi=1.15.1=py310h5eee18b_3
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- comm=0.1.2=py310h06a4308_0
- contourpy=1.0.5=py310hdb19cb5_0
- cryptography=38.0.4=py310h9ce1e76_0
- cuda=11.6.1=0
- cuda-cccl=11.6.55=hf6102b2_0
- cuda-command-line-tools=11.6.2=0
- cuda-compiler=11.6.2=0
- cuda-cudart=11.6.55=he381448_0
- cuda-cudart-dev=11.6.55=h42ad0f4_0
- cuda-cuobjdump=11.6.124=h2eeebcb_0
- cuda-cupti=11.6.124=h86345e5_0
- cuda-cuxxfilt=11.6.124=hecbf4f6_0
- cuda-driver-dev=11.6.55=0
- cuda-gdb=12.0.90=0
- cuda-libraries=11.6.1=0
- cuda-libraries-dev=11.6.1=0
- cuda-memcheck=11.8.86=0
- cuda-nsight=12.0.78=0
- cuda-nsight-compute=12.0.0=0
- cuda-nvcc=11.6.124=hbba6d2d_0
- cuda-nvdisasm=12.0.76=0
- cuda-nvml-dev=11.6.55=haa9ef22_0
- cuda-nvprof=12.0.90=0
- cuda-nvprune=11.6.124=he22ec0a_0
- cuda-nvrtc=11.6.124=h020bade_0
- cuda-nvrtc-dev=11.6.124=h249d397_0
- cuda-nvtx=11.6.124=h0630a44_0
- cuda-nvvp=12.0.90=0
- cuda-runtime=11.6.1=0
- cuda-samples=11.6.101=h8efea70_0
- cuda-sanitizer-api=12.0.90=0
- cuda-toolkit=11.6.1=0
- cuda-tools=11.6.1=0
- cuda-visual-tools=11.6.1=0
- cycler=0.11.0=pyhd3eb1b0_0
- debugpy=1.5.1=py310h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- entrypoints=0.4=py310h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- expat=2.4.9=h6a678d5_0
- ffmpeg=4.2.2=h20bf706_0
- fftw=3.3.9=h27cfd23_1
- flit-core=3.6.0=pyhd3eb1b0_0
- fontconfig=2.14.1=h52c9d5c_1
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.12.1=h4a9f257_0
- gds-tools=1.5.0.59=0
- giflib=5.2.1=h7b6447c_0
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- greenlet=2.0.1=py310h6a678d5_0
- icu=70.1=h27087fc_0
- idna=3.4=py310h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.19.2=py310h2f386ee_0
- ipython=8.7.0=py310h06a4308_0
- jedi=0.18.1=py310h06a4308_1
- jinja2=3.1.2=py310h06a4308_0
- joblib=1.1.1=py310h06a4308_0
- jpeg=9e=h7f8727e_0
- jupyter_client=7.4.8=py310h06a4308_0
- jupyter_core=5.1.1=py310h06a4308_0
- kiwisolver=1.4.4=py310h6a678d5_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libcublas=11.9.2.110=h5e84587_0
- libcublas-dev=11.9.2.110=h5c901ab_0
- libcufft=10.7.1.112=hf425ae0_0
- libcufft-dev=10.7.1.112=ha5ce4c0_0
- libcufile=1.5.0.59=0
- libcufile-dev=1.5.0.59=0
- libcurand=10.3.1.50=0
- libcurand-dev=10.3.1.50=0
- libcusolver=11.3.4.124=h33c3c4e_0
- libcusparse=11.7.2.124=h7538f96_0
- libcusparse-dev=11.7.2.124=hbbe9722_0
- libdeflate=1.8=h7f8727e_5
- libffi=3.4.2=h6a678d5_6
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.2=h7f8727e_0
- libnpp=11.6.3.124=hd2722f0_0
- libnpp-dev=11.6.3.124=h3c42840_0
- libnvjpeg=11.6.2.124=hd473ad6_0
- libnvjpeg-dev=11.6.2.124=hb5906b9_0
- libopus=1.3.1=h7b6447c_0
- libpng=1.6.37=hbc83047_0
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.5.0=hecacb30_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.41.5=h5eee18b_0
- libvpx=1.7.0=h439df22_0
- libwebp=1.2.4=h11a3e52_0
- libwebp-base=1.2.4=h5eee18b_0
- 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
- markupsafe=2.1.1=py310h7f8727e_0
- matplotlib-base=3.6.2=py310h945d387_0
- matplotlib-inline=0.1.6=py310h06a4308_0
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py310h7f8727e_0
- mkl_fft=1.3.1=py310hd6ae3a3_0
- mkl_random=1.2.2=py310h00e6091_0
- munkres=1.1.4=py_0
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.6=py310h06a4308_0
- nettle=3.7.3=hbbd107a_1
- nsight-compute=2022.4.0.15=0
- numexpr=2.8.4=py310h8879344_0
- numpy=1.23.1=py310h1794996_0
- numpy-base=1.23.1=py310hcba007f_0
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1s=h7f8727e_0
- packaging=22.0=py310h06a4308_0
- pandas=1.5.2=py310h1128e8f_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=9.3.0=py310hace64e9_1
- pip=22.3.1=py310h06a4308_0
- pixman=0.40.0=h7f8727e_1
- platformdirs=2.5.2=py310h06a4308_0
- prompt-toolkit=3.0.36=py310h06a4308_0
- psutil=5.9.0=py310h5eee18b_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pubchempy=1.0.4=py_3
- pure_eval=0.2.2=pyhd3eb1b0_0
- pycairo=1.21.0=py310h287db57_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.2.0=py310_torch_1.13.0_cu116
- pygments=2.11.2=pyhd3eb1b0_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=py310h06a4308_0
- pysocks=1.7.1=py310h06a4308_0
- python=3.10.8=h7a1cb2a_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.10=2_cp310
- pytorch=1.13.1=py3.10_cuda11.6_cudnn8.3.2_0
- pytorch-cluster=1.6.0=py310_torch_1.13.0_cu116
- pytorch-cuda=11.6=h867d48c_1
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.0=py310_torch_1.13.0_cu116
- pytorch-sparse=0.6.15=py310_torch_1.13.0_cu116
- pytz=2022.7=py310h06a4308_0
- pyzmq=23.2.0=py310h6a678d5_0
- rdkit=2022.03.2=py310h1c297d8_0
- readline=8.2=h5eee18b_0
- reportlab=3.5.67=py310h0edfc0f_1
- requests=2.28.1=py310h06a4308_0
- scikit-learn=1.1.3=py310h6a678d5_0
- scipy=1.9.3=py310hd5efca6_0
- seaborn=0.12.1=py310h06a4308_0
- setuptools=65.6.3=py310h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlalchemy=1.4.39=py310h5eee18b_0
- sqlite=3.40.1=h5082296_0
- stack_data=0.2.0=pyhd3eb1b0_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- torchaudio=0.13.1=py310_cu116
- torchvision=0.14.1=py310_cu116
- tornado=6.2=py310h5eee18b_0
- tqdm=4.64.1=py310h06a4308_0
- traitlets=5.7.1=py310h06a4308_0
- typing_extensions=4.4.0=py310h06a4308_0
- tzdata=2022g=h04d1e81_0
- urllib3=1.26.13=py310h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- wheel=0.37.1=pyhd3eb1b0_0
- x264=1!157.20191217=h7b6447c_0
- xz=5.2.8=h5eee18b_0
- zeromq=4.3.4=h2531618_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=ha4553b6_0
- pip:
- cairocffi==1.4.0
- cairosvg==2.6.0
- cssselect2==0.7.0
- defusedxml==0.7.1
- fcd-torch==1.0.7
- networkx==2.8.8
- opencv-python==4.7.0.68
- pomegranate==0.14.8
- pyyaml==6.0
- regex==2022.10.31
- tinycss2==1.2.1
- torchview==0.2.2
- webencodings==0.5.1