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environment.yml
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name: chemprop
channels:
- anaconda
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- alsa-lib=1.2.3=h516909a_0
- blas=1.0=mkl
- boost=1.74.0=py39h5472131_4
- boost-cpp=1.74.0=h312852a_4
- brotli=1.0.9=he6710b0_2
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2020.10.14=0
- cairo=1.16.0=hf32fb01_1
- certifi=2021.10.8=py39h06a4308_2
- click=8.0.3=pyhd3eb1b0_0
- cloudpickle=2.0.0=pyhd3eb1b0_0
- colorama=0.4.4=pyhd3eb1b0_0
- cycler=0.10.0=py39h06a4308_0
- dataclasses=0.8=pyh6d0b6a4_7
- dbus=1.13.18=hb2f20db_0
- einops=0.3.2=pyhd8ed1ab_0
- expat=2.4.1=h2531618_2
- flask=2.0.2=pyhd8ed1ab_0
- fontconfig=2.13.1=h6c09931_0
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.11.0=h70c0345_0
- future=0.18.2=py39h06a4308_1
- gettext=0.21.0=hf68c758_0
- giflib=5.2.1=h7b6447c_0
- glib=2.70.0=h780b84a_1
- glib-tools=2.70.0=h780b84a_1
- greenlet=1.1.1=py39h295c915_0
- gst-plugins-base=1.18.5=hc549b11_0
- gstreamer=1.18.5=ha1a6a79_0
- gunicorn=20.1.0=py39hf3d152e_1
- hyperopt=0.2.5=pyh9f0ad1d_0
- icu=68.1=h2531618_0
- intel-openmp=2021.4.0=h06a4308_3561
- itsdangerous=2.0.1=pyhd3eb1b0_0
- jbig=2.1=hdba287a_0
- jinja2=3.0.2=pyhd3eb1b0_0
- joblib=1.1.0=pyhd3eb1b0_0
- jpeg=9d=h7f8727e_0
- kiwisolver=1.3.1=py39h2531618_0
- krb5=1.19.2=hac12032_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=3.0=h295c915_0
- libdeflate=1.8=h7f8727e_5
- libedit=3.1.20210714=h7f8727e_0
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h295c915_2
- libgcc-ng=11.2.0=h1d223b6_11
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libglib=2.70.0=h174f98d_1
- libiconv=1.16=h516909a_0
- libllvm11=11.1.0=h3826bc1_0
- libogg=1.3.5=h27cfd23_1
- libopus=1.3.1=h7b6447c_0
- libpng=1.6.37=hbc83047_0
- libpq=13.3=hd57d9b9_3
- libprotobuf=3.17.2=h4ff587b_1
- libstdcxx-ng=11.2.0=he4da1e4_11
- libtiff=4.3.0=h6f004c6_2
- libuuid=1.0.3=h7f8727e_2
- libvorbis=1.3.7=h7b6447c_0
- libwebp=1.2.0=h89dd481_0
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.12=h72842e0_0
- libzlib=1.2.11=h36c2ea0_1013
- llvm-openmp=12.0.1=h4bd325d_1
- lz4-c=1.9.3=h295c915_1
- markupsafe=2.0.1=py39h27cfd23_0
- matplotlib=3.4.3=py39hf3d152e_2
- matplotlib-base=3.4.3=py39hbbc1b5f_0
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py39h7f8727e_0
- mkl_fft=1.3.1=py39hd3c417c_0
- mkl_random=1.2.2=py39h51133e4_0
- munkres=1.1.4=py_0
- mysql-common=8.0.27=ha770c72_1
- mysql-libs=8.0.27=hfa10184_1
- ncurses=6.2=he6710b0_1
- networkx=2.6.3=pyhd3eb1b0_0
- nspr=4.32=h9c3ff4c_1
- nss=3.72=hb5efdd6_0
- numpy=1.21.2=py39h20f2e39_0
- numpy-base=1.21.2=py39h79a1101_0
- olefile=0.46=pyhd3eb1b0_0
- openssl=1.1.1m=h7f8727e_0
- pandas=1.3.4=py39hde0f152_1
- pandas-flavor=0.2.0=py_0
- pcre=8.45=h295c915_0
- pillow=8.4.0=py39h5aabda8_0
- pip=21.3.1=pyhd8ed1ab_0
- pixman=0.40.0=h7f8727e_1
- protobuf=3.17.2=py39h295c915_0
- pycairo=1.19.1=py39h708ec4a_0
- pymongo=3.12.0=py39h295c915_0
- pyparsing=3.0.4=pyhd3eb1b0_0
- pyqt=5.12.3=py39hf3d152e_8
- pyqt-impl=5.12.3=py39hde8b62d_8
- pyqt5-sip=4.19.18=py39he80948d_8
- pyqtchart=5.12=py39h0fcd23e_8
- pyqtwebengine=5.12.1=py39h0fcd23e_8
- python=3.9.7=hb7a2778_3_cpython
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.9=2_cp39
- pytz=2021.3=pyhd3eb1b0_0
- qt=5.12.9=hda022c4_4
- rdkit=2021.09.2=py39hccf6a74_0
- readline=8.1=h27cfd23_0
- reportlab=3.5.67=py39hfdd840d_1
- scikit-learn=1.0.1=py39h51133e4_0
- scipy=1.7.1=py39h292c36d_2
- seaborn=0.11.0=py_0
- setuptools=58.0.4=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_0
- sqlalchemy=1.4.22=py39h7f8727e_0
- sqlite=3.36.0=hc218d9a_0
- tensorboardx=2.4=pyhd8ed1ab_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.11=h1ccaba5_0
- tornado=6.1=py39h27cfd23_0
- tqdm=4.62.3=pyhd8ed1ab_0
- typing-extensions=3.10.0.2=hd3eb1b0_0
- typing_extensions=3.10.0.2=pyh06a4308_0
- tzdata=2021e=hda174b7_0
- werkzeug=2.0.2=pyhd3eb1b0_0
- wheel=0.37.0=pyhd3eb1b0_1
- xarray=0.19.0=pyhd3eb1b0_1
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h36c2ea0_1013
- zstd=1.5.0=ha4553b6_1
- pip:
- absl-py==1.0.0
- astor==0.8.1
- astunparse==1.6.3
- autograd==1.3
- autograd-gamma==0.5.0
- biopython==1.79
- blessings==1.7
- boto3==1.20.5
- botocore==1.23.5
- cachetools==4.2.4
- charset-normalizer==2.0.7
- cmappy==4.0.1
- descriptastorus==2.3.0.5
- filelock==3.3.2
- flatbuffers==2.0
- formulaic==0.2.4
- gast==0.4.0
- google-auth==2.3.3
- google-auth-oauthlib==0.4.6
- google-pasta==0.2.0
- gpustat==0.6.0
- grpcio==1.42.0
- h5py==3.6.0
- idna==3.3
- imageio==2.10.5
- importlib-metadata==4.8.2
- interface-meta==1.2.4
- jmespath==0.10.0
- keras==2.7.0
- keras-preprocessing==1.1.2
- libauc==1.1.6
- libclang==12.0.0
- lifelines==0.26.3
- lmdb==1.2.1
- markdown==3.3.6
- mypy-extensions==0.4.3
- nvidia-ml-py3==7.352.0
- oauthlib==3.1.1
- opencv-python==4.5.4.58
- opt-einsum==3.3.0
- prefetch-generator==1.0.1
- psutil==5.8.0
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pywavelets==1.2.0
- requests==2.26.0
- requests-oauthlib==1.3.0
- rsa==4.7.2
- s3transfer==0.5.0
- scikit-image==0.18.3
- subword-nmt==0.3.7
- tape-proteins==0.5
- tensorboard==2.7.0
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.0
- tensorflow==2.7.0
- tensorflow-estimator==2.7.0
- tensorflow-io-gcs-filesystem==0.22.0
- termcolor==1.1.0
- tifffile==2021.11.2
- torch==1.7.1+cu101
- typed-argument-parser==1.7.1
- typing-inspect==0.7.1
- urllib3==1.26.7
- wrapt==1.13.3
- zipp==3.6.0
prefix: /hdd1/quang_backups/anaconda3/envs/chemprop