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environment.yml
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environment.yml
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name: chemprop_train
channels:
- pytorch
- nvidia
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- absl-py=2.0.0=pyhd8ed1ab_0
- aiohttp=3.9.1=py311h459d7ec_0
- aiosignal=1.3.1=pyhd8ed1ab_0
- alsa-lib=1.2.10=hd590300_0
- asttokens=2.4.1=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_1
- attrs=23.1.0=pyh71513ae_1
- blas=1.0=mkl
- blinker=1.7.0=pyhd8ed1ab_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py311hb755f60_1
- bzip2=1.0.8=hd590300_5
- c-ares=1.23.0=hd590300_0
- ca-certificates=2024.2.2=hbcca054_0
- cachetools=5.3.2=pyhd8ed1ab_0
- cairo=1.18.0=h3faef2a_0
- certifi=2024.2.2=pyhd8ed1ab_0
- cffi=1.16.0=py311hb3a22ac_0
- chardet=5.2.0=py311h38be061_1
- charset-normalizer=3.3.2=pyhd8ed1ab_0
- click=8.1.7=unix_pyh707e725_0
- cloudpickle=3.0.0=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.2.2=pyhd8ed1ab_0
- contourpy=1.2.0=py311h9547e67_0
- cryptography=41.0.7=py311hcb13ee4_1
- cuda-cudart=11.8.89=0
- cuda-cupti=11.8.87=0
- cuda-libraries=11.8.0=0
- cuda-nvrtc=11.8.89=0
- cuda-nvtx=11.8.86=0
- cuda-runtime=11.8.0=0
- cycler=0.12.1=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.8.1=py311hb755f60_0
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.2.0=pyhd8ed1ab_2
- executing=2.0.1=pyhd8ed1ab_0
- expat=2.5.0=hcb278e6_1
- ffmpeg=4.3=hf484d3e_0
- filelock=3.13.1=pyhd8ed1ab_0
- flask=3.0.0=pyhd8ed1ab_0
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=h77eed37_1
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.46.0=py311h459d7ec_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- frozenlist=1.4.0=py311h459d7ec_1
- future=0.18.3=pyhd8ed1ab_0
- gettext=0.21.1=h27087fc_0
- glib=2.78.3=hfc55251_0
- glib-tools=2.78.3=hfc55251_0
- gmp=6.3.0=h59595ed_0
- gmpy2=2.1.2=py311h6a5fa03_1
- gnutls=3.6.13=h85f3911_1
- google-auth=2.25.2=pyhca7485f_0
- google-auth-oauthlib=1.2.0=pyhd8ed1ab_0
- graphite2=1.3.13=h58526e2_1001
- greenlet=3.0.2=py311hb755f60_0
- grpcio=1.60.0=py311ha6695c7_0
- gst-plugins-base=1.22.7=h8e1006c_1
- gstreamer=1.22.7=h98fc4e7_1
- gunicorn=21.2.0=py311h38be061_1
- harfbuzz=8.3.0=h3d44ed6_0
- hyperopt=0.2.7=pyhd8ed1ab_0
- icu=73.2=h59595ed_0
- idna=3.6=pyhd8ed1ab_0
- importlib-metadata=7.0.0=pyha770c72_0
- intel-openmp=2022.1.0=h9e868ea_3769
- ipykernel=6.29.3=pyhd33586a_0
- ipython=8.24.0=pyh707e725_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.19.1=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.3.2=pyhd8ed1ab_0
- jupyter_client=7.4.9=pyhd8ed1ab_0
- jupyter_core=5.7.2=py311h38be061_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py311h9547e67_1
- krb5=1.21.2=h659d440_0
- lame=3.100=h166bdaf_1003
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libabseil=20230802.1=cxx17_h59595ed_0
- libblas=3.9.0=16_linux64_mkl
- libboost=1.82.0=h6fcfa73_6
- libboost-python=1.82.0=py311h92ebd52_6
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcap=2.69=h0f662aa_0
- libcblas=3.9.0=16_linux64_mkl
- libclang=15.0.7=default_hb11cfb5_4
- libclang13=15.0.7=default_ha2b6cf4_4
- libcublas=11.11.3.6=0
- libcufft=10.9.0.58=0
- libcufile=1.8.1.2=0
- libcups=2.3.3=h4637d8d_4
- libcurand=10.3.4.101=0
- libcusolver=11.4.1.48=0
- libcusparse=11.7.5.86=0
- libdeflate=1.19=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libflac=1.4.3=h59595ed_0
- libgcc-ng=13.2.0=h807b86a_3
- libgcrypt=1.10.3=hd590300_0
- libgfortran-ng=13.2.0=h69a702a_3
- libgfortran5=13.2.0=ha4646dd_3
- libglib=2.78.3=h783c2da_0
- libgomp=13.2.0=h807b86a_3
- libgpg-error=1.47=h71f35ed_0
- libgrpc=1.60.0=hd6c4280_0
- libiconv=1.17=hd590300_1
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=16_linux64_mkl
- libllvm15=15.0.7=hb3ce162_4
- libnpp=11.8.0.86=0
- libnsl=2.0.1=hd590300_0
- libnvjpeg=11.9.0.86=0
- libogg=1.3.4=h7f98852_1
- libopus=1.3.1=h7f98852_1
- libpng=1.6.39=h753d276_0
- libpq=16.1=h33b98f1_7
- libprotobuf=4.24.4=hf27288f_0
- libre2-11=2023.06.02=h7a70373_0
- libsndfile=1.2.2=hc60ed4a_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.44.2=h2797004_0
- libstdcxx-ng=13.2.0=h7e041cc_3
- libsystemd0=255=h3516f8a_0
- libtiff=4.6.0=ha9c0a0a_2
- libuuid=2.38.1=h0b41bf4_0
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.3.2=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxkbcommon=1.6.0=hd429924_1
- libxml2=2.12.3=h232c23b_0
- libzlib=1.2.13=hd590300_5
- llvm-openmp=15.0.7=h0cdce71_0
- lz4-c=1.9.4=hcb278e6_0
- markdown=3.5.1=pyhd8ed1ab_0
- markupsafe=2.1.3=py311h459d7ec_1
- matplotlib=3.8.2=py311h38be061_0
- matplotlib-base=3.8.2=py311h54ef318_0
- matplotlib-inline=0.1.7=pyhd8ed1ab_0
- mkl=2022.1.0=hc2b9512_224
- mpc=1.3.1=hfe3b2da_0
- mpfr=4.2.1=h9458935_0
- mpg123=1.32.3=h59595ed_0
- mpmath=1.3.0=pyhd8ed1ab_0
- multidict=6.0.4=py311h459d7ec_1
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.33=hf1915f5_6
- mysql-libs=8.0.33=hca2cd23_6
- ncurses=6.4=h59595ed_2
- nest-asyncio=1.6.0=pyhd8ed1ab_0
- nettle=3.6=he412f7d_0
- networkx=3.2.1=pyhd8ed1ab_0
- nspr=4.35=h27087fc_0
- nss=3.95=h1d7d5a4_0
- numpy=1.26.2=py311h64a7726_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- openh264=2.1.1=h780b84a_0
- openjpeg=2.5.0=h488ebb8_3
- openssl=3.3.0=h4ab18f5_3
- packaging=23.2=pyhd8ed1ab_0
- pandas=2.1.4=py311h320fe9a_0
- pandas-flavor=0.6.0=pyhd8ed1ab_1
- parso=0.8.4=pyhd8ed1ab_0
- pcre2=10.42=hcad00b1_0
- pexpect=4.9.0=pyhd8ed1ab_0
- pickleshare=0.7.5=py_1003
- pillow=10.1.0=py311ha6c5da5_0
- pip=23.3.1=pyhd8ed1ab_0
- pixman=0.42.2=h59595ed_0
- ply=3.11=py_1
- prompt-toolkit=3.0.42=pyha770c72_0
- protobuf=4.24.4=py311h46cbc50_0
- psutil=5.9.8=py311h459d7ec_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pulseaudio-client=16.1=hb77b528_5
- pure_eval=0.2.2=pyhd8ed1ab_0
- py4j=0.10.9.7=pyhd8ed1ab_0
- pyasn1=0.5.1=pyhd8ed1ab_0
- pyasn1-modules=0.3.0=pyhd8ed1ab_0
- pycairo=1.25.1=py311h8feb60e_0
- pycparser=2.21=pyhd8ed1ab_0
- pyjwt=2.8.0=pyhd8ed1ab_0
- pyopenssl=23.3.0=pyhd8ed1ab_0
- pyparsing=3.1.1=pyhd8ed1ab_0
- pyqt=5.15.9=py311hf0fb5b6_5
- pyqt5-sip=12.12.2=py311hb755f60_5
- pysocks=1.7.1=pyha2e5f31_6
- python=3.11.6=hab00c5b_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.11=4_cp311
- pytorch=2.1.1=py3.11_cuda11.8_cudnn8.7.0_0
- pytorch-cuda=11.8=h7e8668a_5
- pytorch-mutex=1.0=cuda
- pytz=2023.3.post1=pyhd8ed1ab_0
- pyu2f=0.1.5=pyhd8ed1ab_0
- pyyaml=6.0.1=py311h459d7ec_1
- pyzmq=26.0.3=py311h08a0b41_0
- qt-main=5.15.8=h450f30e_18
- rdkit=2023.09.3=py311h4c2f14b_1
- re2=2023.06.02=h2873b5e_0
- readline=8.2=h8228510_1
- reportlab=4.0.8=py311h459d7ec_0
- requests=2.31.0=pyhd8ed1ab_0
- requests-oauthlib=1.3.1=pyhd8ed1ab_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- rsa=4.9=pyhd8ed1ab_0
- scikit-learn=1.3.2=py311hc009520_2
- scipy=1.11.4=py311h64a7726_0
- setuptools=68.2.2=pyhd8ed1ab_0
- sip=6.7.12=py311hb755f60_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=2.0.23=py311h459d7ec_0
- stack_data=0.6.2=pyhd8ed1ab_0
- sympy=1.12=pypyh9d50eac_103
- tensorboard=2.15.1=pyhd8ed1ab_0
- tensorboard-data-server=0.7.0=py311h63ff55d_1
- tensorboardx=2.6.2.2=pyhd8ed1ab_0
- threadpoolctl=3.2.0=pyha21a80b_0
- tk=8.6.13=noxft_h4845f30_101
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- torchtriton=2.1.0=py311
- torchvision=0.16.1=py311_cu118
- tornado=6.3.3=py311h459d7ec_1
- tqdm=4.66.1=pyhd8ed1ab_0
- traitlets=5.14.3=pyhd8ed1ab_0
- typing-extensions=4.9.0=hd8ed1ab_0
- typing_extensions=4.9.0=pyha770c72_0
- tzdata=2023c=h71feb2d_0
- urllib3=2.1.0=pyhd8ed1ab_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- werkzeug=3.0.1=pyhd8ed1ab_0
- wheel=0.42.0=pyhd8ed1ab_0
- xarray=2023.12.0=pyhd8ed1ab_0
- xcb-util=0.4.0=hd590300_1
- xcb-util-image=0.4.0=h8ee46fc_1
- xcb-util-keysyms=0.4.0=h8ee46fc_1
- xcb-util-renderutil=0.3.9=hd590300_1
- xcb-util-wm=0.4.1=h8ee46fc_1
- xkeyboard-config=2.40=hd590300_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.7=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.11=hd590300_0
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xf86vidmodeproto=2.3.1=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- yarl=1.9.3=py311h459d7ec_0
- zeromq=4.3.5=h75354e8_3
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.5=hfc55251_0
- pip:
- alabaster==0.7.13
- babel==2.14.0
- black==24.2.0
- descriptastorus==2.5.0.23
- docstring-parser==0.15
- docutils==0.20.1
- fsspec==2023.12.2
- imagesize==1.4.1
- llvmlite==0.42.0
- lovelyplots==1.0.2
- mypy-extensions==1.0.0
- numba==0.59.0
- pathspec==0.12.1
- platformdirs==4.2.0
- pygments==2.17.2
- pynndescent==0.5.11
- seaborn==0.13.2
- snowballstemmer==2.2.0
- sphinx==7.2.6
- sphinxcontrib-applehelp==1.0.7
- sphinxcontrib-devhelp==1.0.5
- sphinxcontrib-htmlhelp==2.0.4
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.6
- sphinxcontrib-serializinghtml==1.1.9
- typed-argument-parser==1.9.0
- typing-inspect==0.9.0
- umap-learn==0.5.5
prefix: /home/gridsan/sakshay/.conda/envs/chemprop_train