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environment.yml
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environment.yml
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name: chemspace
channels:
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- asttokens=2.0.5=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- brotlipy=0.7.0=py38h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2022.6.15=ha878542_0
- cairo=1.16.0=h19f5f5c_2
- cairocffi=1.3.0=pyhd8ed1ab_0
- cairosvg=2.5.2=pyhd8ed1ab_0
- certifi=2022.6.15=py38h578d9bd_0
- cffi=1.15.0=py38hd667e15_1
- charset-normalizer=2.0.12=pyhd8ed1ab_0
- cryptography=37.0.1=py38h9ce1e76_0
- cssselect2=0.2.1=pyh9f0ad1d_1
- cudatoolkit=11.3.1=h2bc3f7f_2
- debugpy=1.5.1=py38h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- entrypoints=0.4=py38h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- ffmpeg=4.3=hf484d3e_0
- fontconfig=2.13.1=h6c09931_0
- freetype=2.11.0=h70c0345_0
- giflib=5.2.1=h7b6447c_0
- glib=2.69.1=h4ff587b_1
- gmp=6.2.1=h2531618_2
- gnutls=3.6.15=he1e5248_0
- icu=68.2=h9c3ff4c_0
- idna=3.3=pyhd3eb1b0_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.9.1=py38h06a4308_0
- ipython=8.3.0=py38h06a4308_0
- jedi=0.18.1=py38h06a4308_1
- jpeg=9e=h7f8727e_0
- jupyter_client=7.2.2=py38h06a4308_0
- jupyter_core=4.10.0=py38h06a4308_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_0
- libgomp=11.2.0=h1234567_0
- libiconv=1.16=h7f8727e_2
- libidn2=2.3.2=h7f8727e_0
- libpng=1.6.37=hbc83047_0
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=11.2.0=h1234567_0
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.2.0=h2818925_1
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.0.3=h7f8727e_2
- libuv=1.40.0=h7b6447c_0
- libwebp=1.2.2=h55f646e_0
- libwebp-base=1.2.2=h7f8727e_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.10=h72842e0_4
- lz4-c=1.9.3=h295c915_1
- matplotlib-inline=0.1.2=pyhd3eb1b0_2
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py38h7f8727e_0
- mkl_fft=1.3.1=py38hd3c417c_0
- mkl_random=1.2.2=py38h51133e4_0
- ncurses=6.3=h7f8727e_2
- nest-asyncio=1.5.5=py38h06a4308_0
- nettle=3.7.3=hbbd107a_1
- olefile=0.46=pyh9f0ad1d_1
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1l=h7f98852_0
- orderedset=2.0.3=py38h0a891b7_6
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pip=21.2.4=py38h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pure_eval=0.2.2=pyhd3eb1b0_0
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pysocks=1.7.1=py38h06a4308_0
- python=3.8.5=h7579374_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python_abi=3.8=2_cp38
- pytorch=1.11.0=py3.8_cuda11.3_cudnn8.2.0_0
- pytorch-mutex=1.0=cuda
- pyzmq=22.3.0=py38h295c915_2
- readline=8.1.2=h7f8727e_1
- requests=2.27.1=pyhd3eb1b0_0
- setuptools=61.2.0=py38h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.38.3=hc218d9a_0
- stack_data=0.2.0=pyhd3eb1b0_0
- tinycss2=1.1.1=pyhd8ed1ab_0
- tk=8.6.11=h1ccaba5_1
- torchaudio=0.11.0=py38_cu113
- tornado=6.1=py38h27cfd23_0
- tzdata=2022a=hda174b7_0
- urllib3=1.26.9=py38h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py_1
- wheel=0.37.1=pyhd3eb1b0_0
- xz=5.2.5=h7f8727e_1
- zeromq=4.3.4=h2531618_0
- zlib=1.2.12=h7f8727e_2
- zstd=1.5.2=ha4553b6_0
- pip:
- absl-py==1.0.0
- argon2-cffi==21.3.0
- argon2-cffi-bindings==21.2.0
- attrs==22.1.0
- beautifulsoup4==4.11.1
- bleach==5.0.1
- cachetools==5.2.0
- cycler==0.11.0
- fastjsonschema==2.16.2
- fonttools==4.33.3
- fuzzywuzzy==0.18.0
- google-auth==2.6.6
- google-auth-oauthlib==0.4.6
- grpcio==1.46.3
- importlib-metadata==4.11.4
- importlib-resources==5.9.0
- ipython-genutils==0.2.0
- jinja2==3.1.2
- joblib==1.1.0
- jsonschema==4.16.0
- jupyterlab-pygments==0.2.2
- kiwisolver==1.4.2
- lxml==4.9.1
- markdown==3.3.7
- markupsafe==2.1.1
- matplotlib==3.5.2
- mistune==2.0.4
- nbclient==0.6.8
- nbconvert==7.0.0
- nbformat==5.6.0
- networkx==2.8.2
- notebook==6.4.12
- numpy==1.22.4
- oauthlib==3.2.0
- packaging==21.3
- pandas==1.4.2
- pandocfilters==1.5.0
- pillow==9.1.1
- pkgutil-resolve-name==1.3.10
- prometheus-client==0.14.1
- protobuf==4.21.12
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pyparsing==3.0.9
- pyrsistent==0.18.1
- pytdc==0.3.6
- pytz==2022.1
- rdkit-pypi==2022.3.2.1
- requests-oauthlib==1.3.1
- rsa==4.8
- scikit-learn==0.23.1
- scipy==1.8.1
- seaborn==0.11.2
- send2trash==1.8.0
- soupsieve==2.3.2.post1
- tabulate==0.8.9
- tensorboard==2.9.0
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.1
- tensorboardx==1.9
- terminado==0.15.0
- threadpoolctl==3.1.0
- torchvision==0.12.0
- tqdm==4.64.0
- traitlets==5.4.0
- typing-extensions==4.2.0
- werkzeug==2.1.2
- zipp==3.8.0
prefix: /home/nshah/anaconda3/envs/chemspace