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environment.yml
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name: reagents_pred
channels:
- rdkit
- intel
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- _tflow_select=2.3.0=mkl
- absl-py=0.15.0=pyhd3eb1b0_0
- aiohttp=3.7.4.post0=py36h7f8727e_2
- anyio=2.2.0=py36h06a4308_1
- argon2-cffi=20.1.0=py36h27cfd23_1
- astor=0.8.1=py36h06a4308_0
- astunparse=1.6.3=py_0
- async-timeout=3.0.1=py36h06a4308_0
- async_generator=1.10=py36h28b3542_0
- attrs=21.4.0=pyhd3eb1b0_0
- babel=2.9.1=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- bleach=4.1.0=pyhd3eb1b0_0
- blinker=1.4=py36h06a4308_0
- brotlipy=0.7.0=py36h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2022.6.15=ha878542_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.16.0=h19f5f5c_2
- certifi=2021.5.30=py36h5fab9bb_0
- cffi=1.14.6=py36h400218f_0
- chardet=4.0.0=py36h06a4308_1003
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.3=pyhd3eb1b0_0
- colorama=0.4.4=pyhd3eb1b0_0
- contextvars=2.4=py_0
- cryptography=3.4.7=py36hd23ed53_0
- cudatoolkit=10.2.89=hfd86e86_1
- cycler=0.11.0=pyhd3eb1b0_0
- daal=2021.5.3=intel_832
- daal4py=2021.5.3=py36_intel_832
- dal=2021.5.3=intel_832
- dataclasses=0.8=pyh4f3eec9_6
- dbus=1.13.18=hb2f20db_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- entrypoints=0.3=py36_0
- expat=2.4.4=h295c915_0
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- future=0.18.2=py36_1
- gast=0.3.3=py_0
- glib=2.69.1=h4ff587b_1
- google-auth=1.35.0=pyh6c4a22f_0
- google-auth-oauthlib=0.4.4=pyhd3eb1b0_0
- google-pasta=0.2.0=pyhd3eb1b0_0
- grpcio=1.31.0=py36hf8bcb03_0
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- h5py=2.10.0=py36hd6299e0_1
- hdf5=1.10.6=hb1b8bf9_0
- icc_rt=2020.3=intel_304
- icu=58.2=he6710b0_3
- idna=3.3=pyhd3eb1b0_0
- idna_ssl=1.1.0=py36h06a4308_0
- immutables=0.16=py36h7f8727e_0
- importlib-metadata=4.8.1=py36h06a4308_0
- intel-openmp=2022.0.1=h06a4308_3633
- intelpython=2022.1.0=0
- ipykernel=5.3.4=py36h5ca1d4c_0
- ipython=7.16.1=py36h5ca1d4c_0
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- jedi=0.17.0=py36_0
- jinja2=3.0.3=pyhd3eb1b0_0
- jpeg=9e=h7f8727e_0
- json5=0.9.6=pyhd3eb1b0_0
- jsonschema=3.0.2=py36_0
- jupyter_client=7.1.2=pyhd3eb1b0_0
- jupyter_core=4.8.1=py36h06a4308_0
- jupyter_server=1.4.1=py36h06a4308_0
- jupyterlab=3.2.1=pyhd3eb1b0_1
- jupyterlab_pygments=0.1.2=py_0
- jupyterlab_server=2.10.3=pyhd3eb1b0_1
- keras-preprocessing=1.1.2=pyhd3eb1b0_0
- kiwisolver=1.3.1=py36h2531618_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libboost=1.73.0=h3ff78a5_11
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libgomp=11.2.0=h1234567_1
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.17.2=h4ff587b_1
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtiff=4.2.0=h85742a9_0
- libuuid=1.0.3=h7f8727e_2
- libwebp-base=1.2.2=h7f8727e_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h74e7548_0
- lz4-c=1.9.3=h295c915_1
- markdown=3.3.4=py36h06a4308_0
- markupsafe=2.0.1=py36h27cfd23_0
- matplotlib=3.3.4=py36h06a4308_0
- matplotlib-base=3.3.4=py36h62a2d02_0
- mistune=0.8.4=py36h7b6447c_0
- mkl=2020.2=256
- mkl-service=2.3.0=py36he8ac12f_0
- mkl_fft=1.3.0=py36h54f3939_0
- mkl_random=1.1.1=py36h0573a6f_0
- multidict=5.1.0=py36h27cfd23_2
- nbclassic=0.2.6=pyhd3eb1b0_0
- nbclient=0.5.3=pyhd3eb1b0_0
- nbconvert=6.0.7=py36_0
- nbformat=5.1.3=pyhd3eb1b0_0
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.1=pyhd3eb1b0_0
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- notebook=6.4.3=py36h06a4308_0
- numpy=1.19.2=py36h54aff64_0
- numpy-base=1.19.2=py36hfa32c7d_0
- oauthlib=3.2.0=pyhd3eb1b0_0
- olefile=0.46=py36_0
- openjpeg=2.4.0=h3ad879b_0
- openssl=1.1.1o=h166bdaf_0
- opentsne=0.6.0=py36h88613d6_1
- opt_einsum=3.3.0=pyhd3eb1b0_1
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.1.5=py36ha9443f7_0
- pandoc=2.12=h06a4308_0
- pandocfilters=1.5.0=pyhd3eb1b0_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=8.3.1=py36h2c7a002_0
- pip=21.2.2=py36h06a4308_0
- pixman=0.40.0=h7f8727e_1
- prometheus_client=0.13.1=pyhd3eb1b0_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- protobuf=3.17.2=py36h295c915_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- py-boost=1.73.0=py36ha9443f7_11
- pyasn1=0.4.8=pyhd3eb1b0_0
- pyasn1-modules=0.2.8=py_0
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pyjwt=2.1.0=py36h06a4308_0
- pyopenssl=21.0.0=pyhd3eb1b0_1
- pyparsing=3.0.4=pyhd3eb1b0_0
- pyqt=5.9.2=py36h05f1152_2
- pyrsistent=0.17.3=py36h7b6447c_0
- pysocks=1.7.1=py36h06a4308_0
- python=3.6.13=h12debd9_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.6=2_cp36m
- pytz=2021.3=pyhd3eb1b0_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyzmq=22.2.1=py36h295c915_1
- qt=5.9.7=h5867ecd_1
- rdkit=2020.09.1.0=py36hd50e099_1
- readline=8.1.2=h7f8727e_1
- requests=2.27.1=pyhd3eb1b0_0
- requests-oauthlib=1.3.0=py_0
- rsa=4.7.2=pyhd3eb1b0_1
- scikit-learn=0.20.0=py36_17
- scipy=1.5.2=py36h0b6359f_0
- seaborn=0.11.2=pyhd3eb1b0_0
- send2trash=1.8.0=pyhd3eb1b0_1
- setuptools=58.0.4=py36h06a4308_0
- sip=4.19.8=py36hf484d3e_0
- six=1.16.0=pyhd3eb1b0_1
- sniffio=1.2.0=py36h06a4308_1
- sqlite=3.38.5=hc218d9a_0
- tbb=2021.6.0=intel_835
- tensorboard=2.4.0=pyhc547734_0
- tensorboard-plugin-wit=1.6.0=py_0
- tensorflow=2.2.0=mkl_py36h5a57954_0
- tensorflow-base=2.2.0=mkl_py36hd506778_0
- tensorflow-estimator=2.6.0=pyh7b7c402_0
- termcolor=1.1.0=py36h06a4308_1
- terminado=0.9.4=py36h06a4308_0
- testpath=0.5.0=pyhd3eb1b0_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.1=py36h27cfd23_0
- tqdm=4.63.0=pyhd3eb1b0_0
- traitlets=4.3.3=py36h06a4308_0
- typing-extensions=4.1.1=hd3eb1b0_0
- typing_extensions=4.1.1=pyh06a4308_0
- urllib3=1.26.8=pyhd3eb1b0_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py36_1
- werkzeug=2.0.3=pyhd3eb1b0_0
- wheel=0.37.1=pyhd3eb1b0_0
- wrapt=1.12.1=py36h7b6447c_1
- xz=5.2.5=h7f8727e_1
- yarl=1.6.3=py36h27cfd23_0
- zeromq=4.3.4=h2531618_0
- zipp=3.6.0=pyhd3eb1b0_0
- zlib=1.2.12=h7f8727e_2
- zstd=1.4.9=haebb681_0
- pip:
- importlib-resources==5.4.0
- joblib==1.1.0
- tensorboardx==1.8