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environment.yml
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environment.yml
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name: confopt
channels:
- rdkit
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=4.5=1_gnu
- blas=1.0=mkl
- bottleneck=1.3.2=py37heb32a55_1
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.10.26=h06a4308_2
- cairo=1.16.0=hf32fb01_1
- certifi=2021.10.8=py37h06a4308_2
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- giflib=5.2.1=h7b6447c_0
- glib=2.69.1=h4ff587b_1
- icu=58.2=he6710b0_3
- intel-openmp=2021.4.0=h06a4308_3561
- jpeg=9d=h7f8727e_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.35.1=h7274673_9
- libboost=1.73.0=h3ff78a5_11
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h5101ec6_17
- libgomp=9.3.0=h5101ec6_17
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=9.3.0=hd4cf53a_17
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h7f8727e_2
- libwebp=1.2.0=h89dd481_0
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.12=h03d6c58_0
- lz4-c=1.9.3=h295c915_1
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py37h7f8727e_0
- mkl_fft=1.3.1=py37hd3c417c_0
- mkl_random=1.2.2=py37h51133e4_0
- ncurses=6.3=h7f8727e_2
- numexpr=2.8.1=py37h6abb31d_0
- numpy-base=1.21.2=py37h79a1101_0
- olefile=0.46=py37_0
- openssl=1.1.1m=h7f8727e_0
- packaging=21.3=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pip=21.2.2=py37h06a4308_0
- pixman=0.40.0=h7f8727e_1
- py-boost=1.73.0=py37ha9443f7_11
- python=3.7.11=h12debd9_0
- python-dateutil=2.8.2=pyhd3eb1b0_0
- rdkit=2020.09.1.0=py37hd50e099_1
- readline=8.1.2=h7f8727e_1
- setuptools=58.0.4=py37h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.37.2=hc218d9a_0
- tk=8.6.11=h1ccaba5_0
- wheel=0.37.1=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7f8727e_4
- zstd=1.4.9=haebb681_0
- pip:
- absl-py==1.0.0
- ase==3.22.1
- cachetools==5.0.0
- charset-normalizer==2.0.12
- cycler==0.11.0
- dgl-cu111==0.6.1
- easydict==1.9
- fonttools==4.29.1
- google-auth==2.6.0
- google-auth-oauthlib==0.4.6
- googledrivedownloader==0.4
- grpcio==1.44.0
- idna==3.3
- importlib-metadata==4.11.1
- isodate==0.6.1
- jinja2==3.0.3
- joblib==1.1.0
- kiwisolver==1.3.2
- lie-learn==0.0.1.post1
- markdown==3.3.6
- markupsafe==2.1.0
- matplotlib==3.5.1
- networkx==2.6.3
- numpy==1.21.5
- oauthlib==3.2.0
- pandas==1.3.5
- pillow==9.0.1
- protobuf==3.19.4
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pyparsing==3.0.7
- pytz==2021.3
- pyyaml==6.0
- rdflib==6.1.1
- requests==2.27.1
- requests-oauthlib==1.3.1
- rsa==4.8
- scikit-learn==1.0.2
- scipy==1.7.3
- tensorboard==2.8.0
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.1
- threadpoolctl==3.1.0
- torch==1.9.0+cu111
- torch-cluster==1.5.9
- torch-geometric==2.0.3
- torch-scatter==2.0.9
- torch-sparse==0.6.12
- torch-spline-conv==1.2.1
- torchaudio==0.9.0
- torchvision==0.10.0+cu111
- tqdm==4.62.3
- typing-extensions==4.1.1
- urllib3==1.26.8
- werkzeug==2.0.3
- yacs==0.1.8
- zipp==3.7.0
prefix: /home/jiaqi/miniconda3/envs/confopt