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environment.yml
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environment.yml
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name: MoleGuLAR
channels:
- rdkit
- pytorch
- dglteam
- hcc
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=4.5=1_gnu
- autodock=4.2.6=hfc679d8_0
- blas=1.0=mkl
- brotlipy=0.7.0=py37h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2021.7.5=h06a4308_1
- cairo=1.16.0=hf32fb01_1
- certifi=2021.5.30=py37h06a4308_0
- cffi=1.14.6=py37h400218f_0
- chardet=4.0.0=py37h06a4308_1003
- cryptography=3.4.7=py37hd23ed53_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.10.0=py37_0
- dbus=1.13.18=hb2f20db_0
- dgl=0.6.1=py37_0
- dgllife=0.2.6=py37_0
- expat=2.4.1=h2531618_2
- fontconfig=2.13.1=h6c09931_0
- freetype=2.10.4=h5ab3b9f_0
- glib=2.69.0=h5202010_0
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- icu=58.2=he6710b0_3
- idna=2.10=pyhd3eb1b0_0
- intel-openmp=2021.3.0=h06a4308_3350
- joblib=1.0.1=pyhd3eb1b0_0
- jpeg=9b=h024ee3a_2
- kiwisolver=1.3.1=py37h2531618_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
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_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=h1bed415_2
- libuv=1.40.0=h7b6447c_0
- libwebp-base=1.2.0=h27cfd23_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.12=h03d6c58_0
- lz4-c=1.9.3=h2531618_0
- matplotlib=3.3.4=py37h06a4308_0
- matplotlib-base=3.3.4=py37h62a2d02_0
- mkl=2021.3.0=h06a4308_520
- mkl-service=2.4.0=py37h7f8727e_0
- mkl_fft=1.3.0=py37h42c9631_2
- mkl_random=1.2.2=py37h51133e4_0
- ncurses=6.2=he6710b0_1
- networkx=2.6.1=pyhd3eb1b0_0
- ninja=1.10.2=hff7bd54_1
- numpy=1.20.3=py37hf144106_0
- numpy-base=1.20.3=py37h74d4b33_0
- olefile=0.46=py37_0
- openjpeg=2.3.0=h05c96fa_1
- openssl=1.1.1k=h27cfd23_0
- pandas=1.2.5=py37h295c915_0
- pcre=8.45=h295c915_0
- pillow=8.3.1=py37h2c7a002_0
- pip=21.1.3=py37h06a4308_0
- pixman=0.40.0=h7b6447c_0
- py-boost=1.73.0=py37ha9443f7_11
- pycparser=2.20=py_2
- pyopenssl=20.0.1=pyhd3eb1b0_1
- pyparsing=2.4.7=pyhd3eb1b0_0
- pyqt=5.9.2=py37h05f1152_2
- pysocks=1.7.1=py37_1
- python=3.7.10=h12debd9_4
- python-dateutil=2.8.2=pyhd3eb1b0_0
- pytorch=1.9.0=py3.7_cuda10.2_cudnn7.6.5_0
- pytz=2021.1=pyhd3eb1b0_0
- qt=5.9.7=h5867ecd_1
- rdkit=2020.09.1.0=py37hd50e099_1
- readline=8.1=h27cfd23_0
- requests=2.25.1=pyhd3eb1b0_0
- scikit-learn=0.24.2=py37ha9443f7_0
- scipy=1.6.2=py37had2a1c9_1
- setuptools=52.0.0=py37h06a4308_0
- sip=4.19.8=py37hf484d3e_0
- six=1.16.0=pyhd3eb1b0_0
- sqlite=3.36.0=hc218d9a_0
- threadpoolctl=2.2.0=pyhb85f177_0
- tk=8.6.10=hbc83047_0
- tornado=6.1=py37h27cfd23_0
- tqdm=4.61.2=pyhd3eb1b0_1
- typing_extensions=3.10.0.0=pyh06a4308_0
- urllib3=1.26.6=pyhd3eb1b0_1
- wheel=0.36.2=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.9=haebb681_0
- pip:
- argon2-cffi==20.1.0
- async-generator==1.10
- attrs==21.2.0
- backcall==0.2.0
- bleach==3.3.1
- click==8.0.1
- configparser==5.0.2
- debugpy==1.3.0
- decorator==5.0.9
- defusedxml==0.7.1
- docker-pycreds==0.4.0
- entrypoints==0.3
- gitdb==4.0.7
- gitpython==3.1.18
- importlib-metadata==3.10.1
- ipykernel==6.0.3
- ipython==7.25.0
- ipython-genutils==0.2.0
- ipywidgets==7.6.3
- jedi==0.18.0
- jinja2==3.0.1
- jsonschema==3.2.0
- jupyter==1.0.0
- jupyter-client==6.1.12
- jupyter-console==6.4.0
- jupyter-core==4.7.1
- jupyterlab-pygments==0.1.2
- jupyterlab-widgets==1.0.0
- markupsafe==2.0.1
- matplotlib-inline==0.1.2
- mistune==0.8.4
- nbclient==0.5.3
- nbconvert==6.1.0
- nbformat==5.1.3
- nest-asyncio==1.5.1
- notebook==6.4.0
- packaging==21.0
- pandocfilters==1.4.3
- parso==0.8.2
- pathtools==0.1.2
- pexpect==4.8.0
- pickle5==0.0.11
- pickleshare==0.7.5
- prometheus-client==0.11.0
- promise==2.3
- prompt-toolkit==3.0.19
- protobuf==3.17.3
- psutil==5.8.0
- ptyprocess==0.7.0
- pygments==2.9.0
- pyrsistent==0.18.0
- pyyaml==5.4.1
- pyzmq==22.1.0
- qtconsole==5.1.1
- qtpy==1.9.0
- seaborn==0.11.1
- send2trash==1.7.1
- sentry-sdk==1.3.0
- shortuuid==1.0.1
- smmap==4.0.0
- subprocess32==3.5.4
- terminado==0.10.1
- testpath==0.5.0
- traitlets==5.0.5
- wandb==0.11.0
- wcwidth==0.2.5
- webencodings==0.5.1
- widgetsnbextension==3.5.1
- zipp==3.5.0