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environment.yaml
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environment.yaml
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name: targetdiff
channels:
- pyg
- pytorch
- nvidia
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- absl-py=1.4.0=pyhd8ed1ab_0
- aiohttp=3.7.4.post0=py38h497a2fe_1
- async-timeout=3.0.1=py_1000
- attrs=23.1.0=pyh71513ae_1
- blas=2.116=mkl
- blas-devel=3.9.0=16_linux64_mkl
- blinker=1.6.2=pyhd8ed1ab_0
- boost=1.74.0=py38h2b96118_5
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py38h0a891b7_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2023.5.7=hbcca054_0
- cachetools=5.3.0=pyhd8ed1ab_0
- cairo=1.16.0=ha61ee94_1014
- certifi=2023.5.7=pyhd8ed1ab_0
- cffi=1.15.1=py38h4a40e3a_3
- chardet=4.0.0=py38h578d9bd_3
- charset-normalizer=3.1.0=pyhd8ed1ab_0
- click=8.1.3=unix_pyhd8ed1ab_2
- colorama=0.4.6=pyhd8ed1ab_0
- contourpy=1.0.7=py38hfbd4bf9_0
- cryptography=40.0.2=py38h3d167d9_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=12.1.105=0
- cuda-libraries=11.6.1=0
- cuda-libraries-dev=11.6.1=0
- cuda-memcheck=11.8.86=0
- cuda-nsight=12.1.105=0
- cuda-nsight-compute=12.1.1=0
- cuda-nvcc=11.6.124=hbba6d2d_0
- cuda-nvdisasm=12.1.105=0
- cuda-nvml-dev=11.6.55=haa9ef22_0
- cuda-nvprof=12.1.105=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=12.1.105=0
- cuda-runtime=11.6.1=0
- cuda-samples=11.6.101=h8efea70_0
- cuda-sanitizer-api=12.1.105=0
- cuda-toolkit=11.6.1=0
- cuda-tools=11.6.1=0
- cuda-visual-tools=11.6.1=0
- cudatoolkit=11.7.0=hd8887f6_10
- cycler=0.11.0=pyhd8ed1ab_0
- easydict=1.9=py_0
- expat=2.5.0=hcb278e6_1
- filelock=3.12.0=pyhd8ed1ab_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=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.39.4=py38h01eb140_0
- freetype=2.12.1=hca18f0e_1
- gds-tools=1.6.1.9=0
- gettext=0.21.1=h27087fc_0
- gmp=6.2.1=h58526e2_0
- gmpy2=2.1.2=py38h793c122_1
- google-auth=2.18.0=pyh1a96a4e_0
- google-auth-oauthlib=1.0.0=pyhd8ed1ab_0
- greenlet=2.0.2=py38h8dc9893_0
- grpcio=1.54.2=py38h8dc9893_0
- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- importlib-metadata=6.6.0=pyha770c72_0
- importlib-resources=5.12.0=pyhd8ed1ab_0
- importlib_resources=5.12.0=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- kiwisolver=1.4.4=py38h43d8883_1
- lcms2=2.15=haa2dc70_1
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libabseil=20230125.0=cxx17_hcb278e6_1
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=16_linux64_openblas
- 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=1.6.1.9=0
- libcufile-dev=1.6.1.9=0
- libcurand=10.3.2.106=0
- libcurand-dev=10.3.2.106=0
- libcusolver=11.3.4.124=h33c3c4e_0
- libcusparse=11.7.2.124=h7538f96_0
- libcusparse-dev=11.7.2.124=hbbe9722_0
- libdeflate=1.18=h0b41bf4_0
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libglib=2.76.2=hebfc3b9_0
- libgomp=12.2.0=h65d4601_19
- libgrpc=1.54.2=hcf146ea_0
- libhwloc=2.9.1=hd6dc26d_0
- libiconv=1.17=h166bdaf_0
- libjpeg-turbo=2.1.5.1=h0b41bf4_0
- liblapack=3.9.0=16_linux64_openblas
- liblapacke=3.9.0=16_linux64_openblas
- libnpp=11.6.3.124=hd2722f0_0
- libnpp-dev=11.6.3.124=h3c42840_0
- libnsl=2.0.0=h7f98852_0
- libnvjpeg=11.6.2.124=hd473ad6_0
- libnvjpeg-dev=11.6.2.124=hb5906b9_0
- libopenblas=0.3.21=pthreads_h78a6416_3
- libpng=1.6.39=h753d276_0
- libprotobuf=3.21.12=h3eb15da_0
- libsqlite=3.41.2=h2797004_1
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=ha587672_6
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.3.0=h0b41bf4_0
- libxcb=1.13=h7f98852_1004
- libxml2=2.10.3=hca2bb57_4
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=16.0.3=h4dfa4b3_0
- magma=2.6.2=hc72dce7_0
- markdown=3.4.3=pyhd8ed1ab_0
- markupsafe=2.1.2=py38h1de0b5d_0
- matplotlib-base=3.7.1=py38hd6c3c57_0
- mkl=2022.1.0=h84fe81f_915
- mkl-devel=2022.1.0=ha770c72_916
- mkl-include=2022.1.0=h84fe81f_915
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.0=hb012696_0
- mpmath=1.3.0=pyhd8ed1ab_0
- multidict=6.0.4=py38h1de0b5d_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h27087fc_1
- networkx=3.1=pyhd8ed1ab_0
- ninja=1.11.1=h924138e_0
- nsight-compute=2023.1.1.4=0
- numpy=1.24.3=py38h59b608b_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- openbabel=3.1.1=py38h3c5e4c7_5
- openblas=0.3.21=pthreads_h320a7e8_3
- openh264=2.1.1=h780b84a_0
- openjpeg=2.5.0=hfec8fc6_2
- openssl=3.1.0=hd590300_3
- packaging=23.1=pyhd8ed1ab_0
- pandas=2.0.1=py38h01efb38_1
- pcre2=10.40=hc3806b6_0
- pillow=9.5.0=py38h961100d_0
- pip=23.1.2=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- platformdirs=3.5.1=pyhd8ed1ab_0
- pooch=1.7.0=pyha770c72_3
- protobuf=4.21.12=py38h8dc9893_0
- psutil=5.9.5=py38h1de0b5d_0
- pthread-stubs=0.4=h36c2ea0_1001
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycairo=1.23.0=py38h190342e_0
- pycparser=2.21=pyhd8ed1ab_0
- pyg=2.2.0=py38_torch_1.13.0_cu116
- pyjwt=2.7.0=pyhd8ed1ab_0
- pyopenssl=23.1.1=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.8.16=he550d4f_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-lmdb=1.4.1=py38h8dc9893_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.8=3_cp38
- pytorch=1.13.1=py3.8_cuda11.6_cudnn8.3.2_0
- pytorch-cluster=1.6.0=py38_torch_1.13.0_cu116
- pytorch-cuda=11.6=h867d48c_1
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.1.0=py38_torch_1.13.0_cu116
- pytorch-sparse=0.6.15=py38_torch_1.13.0_cu116
- pytz=2023.3=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=6.0=py38h0a891b7_5
- rdkit=2022.03.2=py38ha829ea6_1
- re2=2023.02.02=hcb278e6_0
- readline=8.2=h8228510_1
- reportlab=3.6.13=py38h57c54bf_0
- requests=2.29.0=pyhd8ed1ab_0
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rsa=4.9=pyhd8ed1ab_0
- scikit-learn=1.2.2=py38hd4b6e60_1
- scipy=1.10.1=py38h59f1b5f_2
- setuptools=67.7.2=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h9b69904_2
- sqlalchemy=2.0.13=py38h01eb140_0
- sympy=1.11.1=pypyh9d50eac_103
- tbb=2021.9.0=hf52228f_0
- tensorboard=2.13.0=pyhd8ed1ab_0
- tensorboard-data-server=0.7.0=py38h3d167d9_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tk=8.6.12=h27826a3_0
- torchaudio=0.13.1=py38_cu116
- torchvision=0.14.1=py38_cu116
- tqdm=4.65.0=pyhd8ed1ab_1
- typing-extensions=4.5.0=hd8ed1ab_0
- typing_extensions=4.5.0=pyha770c72_0
- unicodedata2=15.0.0=py38h0a891b7_0
- urllib3=1.26.15=pyhd8ed1ab_0
- werkzeug=2.3.4=pyhd8ed1ab_0
- wheel=0.40.0=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=1.8.4=h0b41bf4_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.9.1=py38h01eb140_0
- zipp=3.15.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6
- pip:
- git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3.git@aee55d50d5bdcfdbcd80220499df8cde2a8f4b2a
- docutils==0.17.1
- meeko==0.1.dev3
- mmcif-pdbx==2.0.1
- pdb2pqr==3.6.1
- propka==3.5.0
- vina==1.2.2