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environment.yml
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environment.yml
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name: reinvent_scoring
channels:
- rdkit
- pytorch
- openeye
- conda-forge
- anaconda
- defaults
dependencies:
- _libgcc_mutex=0.1
- _pytorch_select=0.1
- _tflow_select=2.3.0
- aiohttp=3.6.2
- argon2-cffi=20.1.0
- astunparse=1.6.3
- async-timeout=3.0.1
- async_generator=1.10
- attrs=19.3.0
- backcall=0.2.0
- blas=1.0
- bleach=3.2.1
- blinker=1.4
- brotlipy=0.7.0
- bzip2=1.0.8
- c-ares=1.17.1
- ca-certificates=2021.4.13
- cachetools=4.2.2
- cairo=1.14.12
- certifi=2020.12.5
- cffi=1.14.3
- chardet=3.0.4
- click=8.0.0
- cmarkgfm=0.4.2
- colorama=0.4.4
- coverage=5.5
- cryptography=3.2.1
- cudatoolkit=10.2.89
- cycler=0.10.0
- cython=0.29.23
- dacite=1.5.1
- dataclasses=0.7
- dbus=1.13.12
- decorator=5.0.7
- defusedxml=0.7.1
- dill=0.3.1.1
- docutils=0.16
- entrypoints=0.3
- expat=2.2.9
- fontconfig=2.13.0
- freetype=2.9.1
- glib=2.63.1
- google-auth=1.28.0
- google-auth-oauthlib=0.4.1
- google-pasta=0.2.0
- gst-plugins-base=1.14.0
- gstreamer=1.14.0
- h5py=2.10.0
- hdf5=1.10.6
- icu=58.2
- idna=2.10
- importlib-metadata=3.10.0
- importlib_metadata=1.5.0
- intel-openmp=2020.0
- ipykernel=5.3.4
- ipython=7.22.0
- ipython_genutils=0.2.0
- ipywidgets=7.6.3
- jedi=0.17.0
- jeepney=0.6.0
- jinja2=2.11.3
- joblib=0.15.1
- jpeg=9b
- 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
- keras-preprocessing=1.1.2
- keyring=21.5.0
- kiwisolver=1.1.0
- ld_impl_linux-64=2.33.1
- libboost=1.67.0
- libedit=3.1.20181209
- libffi=3.2.1
- libgcc-ng=9.1.0
- libgfortran-ng=7.3.0
- libpng=1.6.37
- libprotobuf=3.14.0
- libsodium=1.0.18
- libstdcxx-ng=9.1.0
- libtiff=4.1.0
- libuuid=1.0.3
- libuv=1.40.0
- libxcb=1.13
- libxml2=2.9.9
- markupsafe=1.1.1
- matplotlib=3.1.3
- matplotlib-base=3.1.3
- mistune=0.8.4
- mkl=2020.0
- mkl-service=2.3.0
- mkl_fft=1.0.15
- mkl_random=1.1.0
- more-itertools=8.2.0
- multidict=4.7.3
- multiprocess=0.70.9
- nbclient=0.5.3
- nbconvert=6.0.7
- nbformat=5.1.3
- ncurses=6.2
- nest-asyncio=1.5.1
- ninja=1.9.0
- notebook=6.3.0
- numpy=1.18.1
- numpy-base=1.18.1
- oauthlib=3.1.0
- olefile=0.46
- openeye-toolkits=2020.2.2
- openssl=1.1.1k
- packaging=20.3
- pandas=1.0.3
- pandoc=2.12
- pandocfilters=1.4.3
- parso=0.8.2
- pathos=0.2.5
- pcre=8.43
- pexpect=4.8.0
- pickleshare=0.7.5
- pillow=7.0.0
- pip=20.0.2
- pixman=0.38.0
- pkginfo=1.6.1
- pluggy=0.13.1
- pox=0.2.7
- ppft=1.6.6.1
- prometheus_client=0.10.1
- prompt-toolkit=3.0.17
- prompt_toolkit=3.0.17
- ptyprocess=0.7.0
- py=1.8.1
- py-boost=1.67.0
- py4j=0.10.7
- pyasn1=0.4.8
- pyasn1-modules=0.2.8
- pycparser=2.20
- pydantic=1.8.2
- pygments=2.7.2
- pyjwt=1.7.1
- pyopenssl=19.1.0
- pyparsing=2.4.6
- pyqt=5.9.2
- pyrsistent=0.17.3
- pysocks=1.7.1
- pytest=5.4.1
- python=3.7.7
- python-dateutil=2.8.1
- python_abi=3.7
- pytorch=1.7.1
- pytz=2019.3
- pyzmq=20.0.0
- qt=5.9.7
- qtconsole=5.0.3
- qtpy=1.9.0
- rdkit=2020.03.3.0
- readline=8.0
- readme_renderer=27.0
- requests=2.25.0
- requests-oauthlib=1.3.0
- requests-toolbelt=0.9.1
- rfc3986=1.4.0
- rsa=4.7.2
- scikit-learn=0.21.3
- scipy=1.4.1
- secretstorage=3.2.0
- send2trash=1.5.0
- setuptools=46.1.1
- sip=4.19.8
- six=1.14.0
- sqlite=3.31.1
- tensorboard-plugin-wit=1.6.0
- termcolor=1.1.0
- terminado=0.9.4
- testpath=0.4.4
- tk=8.6.8
- tornado=6.0.4
- tqdm=4.43.0
- traitlets=5.0.5
- twine=3.2.0
- typing_extensions=3.7.4.3
- urllib3=1.25.11
- wcwidth=0.1.9
- webencodings=0.5.1
- wheel=0.34.2
- widgetsnbextension=3.5.1
- wrapt=1.12.1
- xz=5.2.4
- yarl=1.4.2
- zeromq=4.3.4
- zipp=2.2.0
- zlib=1.2.11
- zstd=1.3.7
- pip:
- absl-py==0.9.0
- astor==0.8.1
- future==0.18.2
- gast==0.2.2
- grpcio==1.27.2
- keras-applications==1.0.8
- markdown==3.2.1
- opt-einsum==3.2.0
- protobuf==3.11.3
- reinvent-chemistry==0.0.50
- tensorboard==1.15.0
- tensorflow==1.15.2
- tensorflow-estimator==1.15.1
- termcolor==1.1.0
- werkzeug==1.0.0