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GitHub / AtaSoyuer / graphbo_mol

Repo containing the codes for my thesis at ETH Zurich LAS Lab. We implemented a novel GNN Based subsampling bandit algorithm for large scale molecular optimization.

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/AtaSoyuer%2Fgraphbo_mol

Stars: 0
Forks: 0
Open Issues: 0

License: None
Language: Jupyter Notebook
Repo Size: 105 MB
Dependencies: 626

Created: 3 months ago
Updated: 3 months ago
Last pushed: 2 months ago
Last synced: 2 months ago

Files

Readme

Dependencies

requirements/base_packages_full.txt pypi

boltons =23.0.0=pyhd8ed1ab_0
brotlipy =0.7.0=py310h7f8727e_1002
bzip2 =1.0.8=h7b6447c_0
ca-certificates =2022.12.7=ha878542_0
certifi =2022.12.7=pyhd8ed1ab_0
cffi =1.15.1=py310h5eee18b_3
charset-normalizer =2.0.4=pyhd3eb1b0_0
conda =23.3.1=py310hff52083_0
conda-content-trust =0.1.3=py310h06a4308_0
conda-package-handling =2.0.2=py310h06a4308_0
conda-package-streaming =0.7.0=py310h06a4308_0
cryptography =38.0.4=py310h9ce1e76_0
idna =3.4=py310h06a4308_0
jsonpatch =1.32=pyhd8ed1ab_0
jsonpointer =2.0=py_0
ld_impl_linux-64 =2.38=h1181459_1
libffi =3.4.2=h6a678d5_6
libgcc-ng =12.2.0=h65d4601_19
libstdcxx-ng =11.2.0=h1234567_1
libuuid =1.41.5=h5eee18b_0
llvm-openmp =14.0.6=h9e868ea_0
ncurses =6.4=h6a678d5_0
openssl =1.1.1t=h0b41bf4_0
packaging =23.0=pyhd8ed1ab_0
pip =22.3.1=py310h06a4308_0
pluggy =1.0.0=py310h06a4308_1
pycosat =0.6.4=py310h5eee18b_0
pycparser =2.21=pyhd3eb1b0_0
pyopenssl =22.0.0=pyhd3eb1b0_0
pysocks =1.7.1=py310h06a4308_0
python =3.10.9=h7a1cb2a_0
python_abi =3.10=2_cp310
readline =8.2=h5eee18b_0
requests =2.28.1=py310h06a4308_0
ruamel.yaml =0.17.21=py310h5eee18b_0
ruamel.yaml.clib =0.2.6=py310h5eee18b_1
setuptools =65.6.3=py310h06a4308_0
six =1.16.0=pyhd3eb1b0_1
sqlite =3.40.1=h5082296_0
starship =1.13.1=hbd0da30_0
tk =8.6.12=h1ccaba5_0
toolz =0.12.0=py310h06a4308_0
tqdm =4.64.1=py310h06a4308_0
tzdata =2022g=h04d1e81_0
urllib3 =1.26.14=py310h06a4308_0
wheel =0.37.1=pyhd3eb1b0_0
xz =5.2.10=h5eee18b_1
zlib =1.2.13=h5eee18b_0
zstandard =0.18.0=py310h5eee18b_0

requirements/graphbo_packages_full.txt pypi

absl-py =1.4.0=pypi_0
aiohttp =3.8.1=py38h7f8727e_1
aiosignal =1.2.0=pyhd3eb1b0_0
asttokens =2.2.1=pyhd8ed1ab_0
astunparse =1.6.3=py_0
async-timeout =4.0.1=pyhd3eb1b0_0
attrs =21.4.0=pyhd3eb1b0_0
backcall =0.2.0=pyh9f0ad1d_0
backports =1.0=pyhd8ed1ab_3
backports.functools_lru_cache =1.6.4=pyhd8ed1ab_0
binutils_impl_linux-64 =2.38=h2a08ee3_1
blas =1.0=mkl
blinker =1.4=py38h06a4308_0
bottleneck =1.3.5=py38h7deecbd_0
brotlipy =0.7.0=py38h27cfd23_1003
c-ares =1.18.1=h7f8727e_0
ca-certificates =2023.01.10=h06a4308_0
cachetools =4.1.1=py_0
cairo =1.16.0=h19f5f5c_2
cairocffi =1.4.0=pyhd8ed1ab_0
cairosvg =2.6.0=pyhd8ed1ab_0
certifi =2022.12.7=py38h06a4308_0
cffi =1.15.1=py38h74dc2b5_0
chardet =3.0.4=py38h06a4308_1003
charset-normalizer =2.0.4=pyhd3eb1b0_0
click =8.0.4=py38h06a4308_0
cmake =3.26.4=pypi_0
colorama =0.4.6=pyhd8ed1ab_0
cryptography =37.0.1=py38h9ce1e76_0
cssselect2 =0.2.1=pyh9f0ad1d_1
cudatoolkit =10.2.89=h713d32c_10
curl =7.84.0=h5eee18b_0
cycler =0.10.0=py38_0
cython =0.29.30=py38h6a678d5_0
data =0.4=pypi_0
dataclasses =0.7=py38h06a4308_0
dbus =1.13.18=hb2f20db_0
debugpy =1.6.0=py38hfa26641_0
decorator =4.4.2=pyhd3eb1b0_0
defusedxml =0.7.1=pyhd8ed1ab_0
dill =0.3.6=pypi_0
dm-tree =0.1.8=pypi_0
entrypoints =0.4=pyhd8ed1ab_0
executing =1.2.0=pyhd8ed1ab_0
expat =2.4.4=h295c915_0
fastcache =1.1.0=py38h7b6447c_0
filelock =3.12.2=pypi_0
flatbuffers =23.3.3=pypi_0
fontconfig =2.13.1=h6c09931_0
freetype =2.11.0=h70c0345_0
frozendict =2.3.6=pypi_0
frozenlist =1.2.0=py38h7f8727e_0
funcsigs =1.0.2=pypi_0
future =0.18.2=py38_1
gast =0.3.3=py_0
gcc =11.2.0=h702ea55_10
gcc_impl_linux-64 =11.2.0=h1234567_1
giflib =5.2.1=h7b6447c_0
glib =2.69.1=h4ff587b_1
google-auth =2.17.1=pypi_0
google-auth-oauthlib =1.0.0=pypi_0
google-pasta =0.2.0=pyhd3eb1b0_0
gpytorch =1.10=pypi_0
greenlet =2.0.1=py38h6a678d5_0
grpcio =1.53.0=pypi_0
gst-plugins-base =1.14.0=h8213a91_2
gstreamer =1.14.0=h28cd5cc_2
h5py =3.8.0=pypi_0
hdf5 =1.10.6=hb1b8bf9_0
icu =58.2=he6710b0_3
idna =2.10=pyhd3eb1b0_0
imageio =2.26.0=py38h06a4308_0
importlib-metadata =2.0.0=py_1
importlib_metadata =1.5.0=py38_0
intel-openmp =2022.0.1=h06a4308_3633
ipykernel =6.15.0=pyh210e3f2_0
ipython =8.10.0=pyh41d4057_0
jax =0.4.6=pypi_0
jaxlib =0.4.4=pypi_0
jaxtyping =0.2.19=pypi_0
jedi =0.18.2=pyhd8ed1ab_0
jinja2 =3.1.2=pypi_0
joblib =1.3.0=pypi_0
jpeg =9e=h7f8727e_0
jupyter_client =7.2.2=pyhd8ed1ab_0
jupyter_core =5.2.0=py38h578d9bd_0
keras =2.12.0=pypi_0
kernel-headers_linux-64 =2.6.32=he073ed8_15
kiwisolver =1.2.0=py38hfd86e86_0
krb5 =1.19.2=hac12032_0
latex =0.7.0=pypi_0
lcms2 =2.12=h3be6417_0
ld_impl_linux-64 =2.38=h1181459_1
libblas =3.9.0=1_h6e990d7_netlib
libcblas =3.9.0=3_h893e4fe_netlib
libclang =16.0.0=pypi_0
libcurl =7.84.0=h91b91d3_0
libedit =3.1.20210910=h7f8727e_0
libev =4.33=h516909a_1
libevent =2.1.12=h8f2d780_0
libffi =3.3=he6710b0_2
libgcc-devel_linux-64 =11.2.0=h1234567_1
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
liblapack =3.9.0=3_h893e4fe_netlib
libllvm10 =10.0.1=hbcb73fb_5
libllvm11 =11.1.0=hf817b99_2
libllvm14 =14.0.6=hef93074_0
libnghttp2 =1.46.0=hce63b2e_0
libpng =1.6.37=hbc83047_0
libpq =12.9=h16c4e8d_3
libprotobuf =3.13.0.1=hd408876_0
libsodium =1.0.18=h36c2ea0_1
libssh2 =1.10.0=ha56f1ee_2
libstdcxx-ng =12.2.0=h46fd767_19
libtiff =4.2.0=h2818925_1
libuuid =1.0.3=h7f8727e_2
libwebp =1.2.2=h55f646e_0
libwebp-base =1.2.2=h7f8727e_0
libxcb =1.15=h7f8727e_0
libxkbcommon =1.0.1=hfa300c1_0
libxml2 =2.9.14=h74e7548_0
libxslt =1.1.35=h4e12654_0
linear-operator =0.4.0=pypi_0
lit =16.0.6=pypi_0
llvm-tools =14.0.6=h9e868ea_0
llvmdev =14.0.6=h9e868ea_0
llvmlite =0.40.1=pypi_0
lz4-c =1.9.3=h295c915_1
markdown =3.3=py38_0
markupsafe =2.1.2=pypi_0
matplotlib =3.3.2=py38h578d9bd_1
matplotlib-base =3.3.2=py38h817c723_0
matplotlib-inline =0.1.6=pyhd8ed1ab_0
mkl =2019.4=243
mkl-service =2.3.0=py38he904b0f_0
mkl_fft =1.3.0=py38h54f3939_0
mkl_random =1.1.0=py38h962f231_0
mpi =1.0=openmpi
mpmath =1.3.0=pypi_0
mscorefonts =0.0.1=3
msgpack-python =1.0.3=py38hd09550d_0
multidict =5.2.0=py38h7f8727e_2
multipledispatch =1.0.0=pypi_0
multiprocess =0.70.14=pypi_0
ncurses =6.3=h5eee18b_3
neovim =0.3.1=pyhd8ed1ab_3
nest-asyncio =1.5.6=pyhd8ed1ab_0
networkx =2.6.3=pypi_0
neural-tangents =0.6.2=pypi_0
nose =1.3.7=pyhd3eb1b0_1008
nspr =4.33=h295c915_0
nss =3.74=h0370c37_0
numba =0.57.1=pypi_0
numexpr =2.7.3=py38hb2eb853_0
numpy =1.22.0=pypi_0
nvidia-cublas-cu11 =11.10.3.66=pypi_0
nvidia-cuda-cupti-cu11 =11.7.101=pypi_0
nvidia-cuda-nvrtc-cu11 =11.7.99=pypi_0
nvidia-cuda-runtime-cu11 =11.7.99=pypi_0
nvidia-cudnn-cu11 =8.5.0.96=pypi_0
nvidia-cufft-cu11 =10.9.0.58=pypi_0
nvidia-curand-cu11 =10.2.10.91=pypi_0
nvidia-cusolver-cu11 =11.4.0.1=pypi_0
nvidia-cusparse-cu11 =11.7.4.91=pypi_0
nvidia-nccl-cu11 =2.14.3=pypi_0
nvidia-nvtx-cu11 =11.7.91=pypi_0
oauthlib =3.1.0=py_0
olefile =0.46=pyhd3eb1b0_0
openjpeg =2.3.1=hf7af979_3
openmpi =4.1.3=h8b79891_4
openssl =1.1.1s=h7f8727e_0
opt-einsum =3.3.0=pypi_0
packaging =21.3=pyhd3eb1b0_0
pandas =1.1.3=py38he6710b0_0
parso =0.8.3=pyhd8ed1ab_0
pathos =0.3.0=pypi_0
pcre =8.45=h295c915_0
pdf2image =1.16.3=pyhd8ed1ab_0
pdf2svg =0.2.3=h3ff2895_3
pexpect =4.8.0=pyh1a96a4e_2
pickleshare =0.7.5=py_1003
pillow =9.2.0=py38hace64e9_1
pip =22.1.2=py38h06a4308_0
pixman =0.40.0=h36c2ea0_0
platformdirs =2.5.2=py38h06a4308_0
ply =3.11=py38_0
poppler =0.89.0=h669c267_1
poppler-data =0.4.12=hd8ed1ab_0
pox =0.3.2=pypi_0
ppft =1.7.6.6=pypi_0
prompt-toolkit =3.0.36=pyha770c72_0
protobuf =4.22.1=pypi_0
psutil =5.9.0=py38h5eee18b_0
ptyprocess =0.7.0=pyhd3deb0d_0
pure_eval =0.2.2=pyhd8ed1ab_0
pyasn1 =0.4.8=pyhd3eb1b0_0
pyasn1-modules =0.2.8=py_0
pycparser =2.21=pyhd3eb1b0_0
pyg-lib =0.1.0
pygments =2.14.0=pyhd8ed1ab_0
pyjwt =2.4.0=py38h06a4308_0
pynndescent =0.5.10=pypi_0
pynvim =0.4.3=pyhd8ed1ab_1
pyopenssl =22.0.0=pyhd3eb1b0_0
pyparsing =2.4.7=pyhd3eb1b0_0
pyqt =5.15.7=py38h6a678d5_1
pyqt5-sip =12.11.0=py38h6a678d5_1
pyro-api =0.1.2=pypi_0
pyro-ppl =1.8.5=pypi_0
pysocks =1.7.1=py38h06a4308_0
python =3.8.13=h12debd9_0
python-dateutil =2.8.1=pyhd3eb1b0_0
python_abi =3.8=2_cp38
pytz =2020.1=py_0
pyzmq =23.0.0=py38hfc09fa9_0
qt-main =5.15.2=h327a75a_7
qt-webengine =5.15.9=hd2b0992_4
qtwebkit =5.212=h4eab89a_4
readline =8.1.2=h7f8727e_1
reportlab =3.5.68=py38hadf75a6_1
requests =2.24.0=py_0
requests-oauthlib =1.3.0=py_0
rsa =4.6=py_0
scikit-learn =1.2.2=pypi_0
scipy =1.8.0=pypi_0
seaborn =0.12.2=py38h06a4308_0
setuptools =65.6.3=py38h06a4308_0
shutilwhich =1.1.0=pypi_0
sip =6.6.2=py38h6a678d5_0
six =1.15.0=py38h06a4308_0
sqlite =3.39.2=h5082296_0
stack_data =0.6.2=pyhd8ed1ab_0
svg42pdf =0.2.2=py38h32f6830_1002
sympy =1.12=pypi_0
sysroot_linux-64 =2.12=he073ed8_15
tbb =2021.7.0=hdb19cb5_0
tempdir =0.7.1=pypi_0
tensorboard =2.12.1=pypi_0
tensorboard-data-server =0.7.0=pypi_0
tensorboard-plugin-wit =1.7.0=pyh9f0ad1d_0
tensorflow =2.12.0=pypi_0
tensorflow-estimator =2.12.0=pypi_0
tensorflow-io-gcs-filesystem =0.32.0=pypi_0
termcolor =1.1.0=py38h06a4308_1
tf2jax =0.3.3=pypi_0
threadpoolctl =2.1.0=pyh5ca1d4c_0
tinycss2 =1.2.1=pyhd8ed1ab_0
tk =8.6.12=h1ccaba5_0
toml =0.10.2=pyhd3eb1b0_0
torch =1.12.0=pypi_0
torch-geometric =2.2.0=pypi_0
torch-scatter =2.1.0
torch-sparse =0.6.16
tornado =6.1=py38h27cfd23_0
tqdm =4.65.0=pyhd8ed1ab_1
traitlets =5.9.0=pyhd8ed1ab_0
triton =2.0.0=pypi_0
tueplots =0.0.8=pypi_0
typeguard =2.13.3=pypi_0
typing-extensions =4.3.0=py38h06a4308_0
typing_extensions =4.3.0=py38h06a4308_0
umap-learn =0.5.3=pypi_0
urllib3 =1.25.10=py_0
wcwidth =0.2.6=pyhd8ed1ab_0
webencodings =0.5.1=py_1
werkzeug =1.0.1=pyhd3eb1b0_0
wheel =0.37.1=pyhd3eb1b0_0
wrapt =1.12.1=py38h7b6447c_1
xz =5.2.5=h7f8727e_1
yarl =1.6.3=py38h27cfd23_0
zeromq =4.3.4=h9c3ff4c_1
zipp =3.3.0=py_0
zlib =1.2.12=h7f8727e_2
zstd =1.5.2=ha4553b6_0

requirements/sober_packages_full.txt pypi

absl-py =1.4.0=pypi_0
aiohttp =3.8.1=py38h7f8727e_1
aiosignal =1.2.0=pyhd3eb1b0_0
asttokens =2.2.1=pyhd8ed1ab_0
astunparse =1.6.3=py_0
async-timeout =4.0.1=pyhd3eb1b0_0
attrs =21.4.0=pyhd3eb1b0_0
backcall =0.2.0=pyh9f0ad1d_0
backports =1.0=pyhd8ed1ab_3
backports.functools_lru_cache =1.6.4=pyhd8ed1ab_0
binutils_impl_linux-64 =2.38=h2a08ee3_1
blas =1.0=mkl
blinker =1.4=py38h06a4308_0
boost =1.70.0=py38h9de70de_1
boost-cpp =1.70.0=ha2d47e9_1
botorch =0.8.5=0
bottleneck =1.3.5=py38h7deecbd_0
brotlipy =0.7.0=py38h27cfd23_1003
bzip2 =1.0.8=h7f98852_4
c-ares =1.18.1=h7f8727e_0
ca-certificates =2023.5.7=hbcca054_0
cachetools =4.1.1=py_0
cairo =1.16.0=h19f5f5c_2
cairocffi =1.4.0=pyhd8ed1ab_0
cairosvg =2.6.0=pyhd8ed1ab_0
certifi =2023.5.7=pyhd8ed1ab_0
cffi =1.15.1=py38h74dc2b5_0
chainer =7.8.1=pypi_0
chainer-chemistry =0.7.1=pypi_0
chardet =3.0.4=py38h06a4308_1003
charset-normalizer =2.0.4=pyhd3eb1b0_0
click =8.0.4=py38h06a4308_0
cmake =3.26.4=pypi_0
colorama =0.4.6=pyhd8ed1ab_0
cryptography =37.0.1=py38h9ce1e76_0
cssselect2 =0.2.1=pyh9f0ad1d_1
cudatoolkit =10.2.89=h713d32c_10
curl =7.84.0=h5eee18b_0
cycler =0.10.0=py38_0
cython =0.29.30=py38h6a678d5_0
data =0.4=pypi_0
dataclasses =0.7=py38h06a4308_0
dbus =1.13.18=hb2f20db_0
debugpy =1.6.0=py38hfa26641_0
decorator =4.4.2=pyhd3eb1b0_0
defusedxml =0.7.1=pyhd8ed1ab_0
dill =0.3.6=pypi_0
dm-tree =0.1.8=pypi_0
drfp =0.3.6=pypi_0
entrypoints =0.4=pyhd8ed1ab_0
executing =1.2.0=pyhd8ed1ab_0
expat =2.4.4=h295c915_0
fastcache =1.1.0=py38h7b6447c_0
filelock =3.12.2=pypi_0
flatbuffers =23.3.3=pypi_0
fontconfig =2.13.1=h6c09931_0
freetype =2.11.0=h70c0345_0
frozendict =2.3.6=pypi_0
frozenlist =1.2.0=py38h7f8727e_0
fsspec =2023.6.0=pypi_0
funcsigs =1.0.2=pypi_0
future =0.18.2=py38_1
gast =0.3.3=py_0
gcc =11.2.0=h702ea55_10
gcc_impl_linux-64 =11.2.0=h1234567_1
giflib =5.2.1=h7b6447c_0
glib =2.69.1=h4ff587b_1
google-auth =2.17.1=pypi_0
google-auth-oauthlib =1.0.0=pypi_0
google-pasta =0.2.0=pyhd3eb1b0_0
gpytorch =1.10=pypi_0
greenlet =2.0.1=py38h6a678d5_0
grpcio =1.53.0=pypi_0
gst-plugins-base =1.14.0=h8213a91_2
gstreamer =1.14.0=h28cd5cc_2
h5py =3.8.0=pypi_0
hdf5 =1.10.6=hb1b8bf9_0
huggingface-hub =0.16.4=pypi_0
icu =58.2=he6710b0_3
idna =2.10=pyhd3eb1b0_0
imageio =2.26.0=py38h06a4308_0
importlib-metadata =2.0.0=py_1
importlib_metadata =1.5.0=py38_0
intel-openmp =2022.0.1=h06a4308_3633
ipykernel =6.15.0=pyh210e3f2_0
ipython =8.10.0=pyh41d4057_0
jax =0.4.6=pypi_0
jaxlib =0.4.4=pypi_0
jaxtyping =0.2.19=pypi_0
jedi =0.18.2=pyhd8ed1ab_0
jinja2 =3.1.2=pypi_0
joblib =1.3.0=pypi_0
jpeg =9e=h7f8727e_0
jupyter_client =7.2.2=pyhd8ed1ab_0
jupyter_core =5.2.0=py38h578d9bd_0
keras =2.12.0=pypi_0
kernel-headers_linux-64 =2.6.32=he073ed8_15
kiwisolver =1.2.0=py38hfd86e86_0
krb5 =1.19.2=hac12032_0
latex =0.7.0=pypi_0
lcms2 =2.12=h3be6417_0
ld_impl_linux-64 =2.38=h1181459_1
libblas =3.9.0=1_h6e990d7_netlib
libcblas =3.9.0=3_h893e4fe_netlib
libclang =16.0.0=pypi_0
libcurl =7.84.0=h91b91d3_0
libedit =3.1.20210910=h7f8727e_0
libev =4.33=h516909a_1
libevent =2.1.12=h8f2d780_0
libffi =3.3=he6710b0_2
libgcc-devel_linux-64 =11.2.0=h1234567_1
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
liblapack =3.9.0=3_h893e4fe_netlib
libllvm10 =10.0.1=hbcb73fb_5
libllvm11 =11.1.0=hf817b99_2
libllvm14 =14.0.6=hef93074_0
libnghttp2 =1.46.0=hce63b2e_0
libpng =1.6.37=hbc83047_0
libpq =12.9=h16c4e8d_3
libprotobuf =3.13.0.1=hd408876_0
libsodium =1.0.18=h36c2ea0_1
libssh2 =1.10.0=ha56f1ee_2
libstdcxx-ng =12.2.0=h46fd767_19
libtiff =4.2.0=h2818925_1
libuuid =1.0.3=h7f8727e_2
libwebp =1.2.2=h55f646e_0
libwebp-base =1.2.2=h7f8727e_0
libxcb =1.15=h7f8727e_0
libxkbcommon =1.0.1=hfa300c1_0
libxml2 =2.9.14=h74e7548_0
libxslt =1.1.35=h4e12654_0
linear-operator =0.4.0=pypi_0
linear_operator =0.4.0=0
lit =16.0.6=pypi_0
llvm-tools =14.0.6=h9e868ea_0
llvmdev =14.0.6=h9e868ea_0
llvmlite =0.40.1=pypi_0
lz4-c =1.9.3=h295c915_1
markdown =3.3=py38_0
markupsafe =2.1.2=pypi_0
matplotlib =3.3.2=py38h578d9bd_1
matplotlib-base =3.3.2=py38h817c723_0
matplotlib-inline =0.1.6=pyhd8ed1ab_0
mkl =2019.4=243
mkl-service =2.3.0=py38he904b0f_0
mkl_fft =1.3.0=py38h54f3939_0
mkl_random =1.1.0=py38h962f231_0
mpi =1.0=openmpi
mpmath =1.3.0=pypi_0
mscorefonts =0.0.1=3
msgpack-python =1.0.3=py38hd09550d_0
multidict =5.2.0=py38h7f8727e_2
multipledispatch =1.0.0=pypi_0
multiprocess =0.70.14=pypi_0
ncurses =6.3=h5eee18b_3
neovim =0.3.1=pyhd8ed1ab_3
nest-asyncio =1.5.6=pyhd8ed1ab_0
networkx =2.6.3=pypi_0
neural-tangents =0.6.2=pypi_0
nose =1.3.7=pyhd3eb1b0_1008
nspr =4.33=h295c915_0
nss =3.74=h0370c37_0
numba =0.57.1=pypi_0
numexpr =2.7.3=py38hb2eb853_0
numpy =1.22.0=pypi_0
numpy-base =1.18.5=py38hde5b4d6_0
nvidia-cublas-cu11 =11.10.3.66=pypi_0
nvidia-cuda-cupti-cu11 =11.7.101=pypi_0
nvidia-cuda-nvrtc-cu11 =11.7.99=pypi_0
nvidia-cuda-runtime-cu11 =11.7.99=pypi_0
nvidia-cudnn-cu11 =8.5.0.96=pypi_0
nvidia-cufft-cu11 =10.9.0.58=pypi_0
nvidia-curand-cu11 =10.2.10.91=pypi_0
nvidia-cusolver-cu11 =11.4.0.1=pypi_0
nvidia-cusparse-cu11 =11.7.4.91=pypi_0
nvidia-nccl-cu11 =2.14.3=pypi_0
nvidia-nvtx-cu11 =11.7.91=pypi_0
oauthlib =3.1.0=py_0
olefile =0.46=pyhd3eb1b0_0
openjpeg =2.3.1=hf7af979_3
openmpi =4.1.3=h8b79891_4
openssl =1.1.1u=h7f8727e_0
opt_einsum =3.3.0=pyhd8ed1ab_1
packaging =21.3=pyhd3eb1b0_0
pandas =1.1.3=py38he6710b0_0
parso =0.8.3=pyhd8ed1ab_0
pathos =0.3.0=pypi_0
pcre =8.45=h295c915_0
pdf2image =1.16.3=pyhd8ed1ab_0
pdf2svg =0.2.3=h3ff2895_3
pexpect =4.8.0=pyh1a96a4e_2
pickleshare =0.7.5=py_1003
pillow =9.2.0=py38hace64e9_1
pip =22.1.2=py38h06a4308_0
pixman =0.40.0=h36c2ea0_0
platformdirs =2.5.2=py38h06a4308_0
ply =3.11=py38_0
poppler =0.89.0=h669c267_1
poppler-data =0.4.12=hd8ed1ab_0
pox =0.3.2=pypi_0
ppft =1.7.6.6=pypi_0
prompt-toolkit =3.0.36=pyha770c72_0
protobuf =4.22.1=pypi_0
psutil =5.9.0=py38h5eee18b_0
ptyprocess =0.7.0=pyhd3deb0d_0
pure_eval =0.2.2=pyhd8ed1ab_0
pyasn1 =0.4.8=pyhd3eb1b0_0
pyasn1-modules =0.2.8=py_0
pycairo =1.21.0=py38h9c00e7a_1
pycparser =2.21=pyhd3eb1b0_0
pyg-lib =0.1.0
pygments =2.14.0=pyhd8ed1ab_0
pyjwt =2.4.0=py38h06a4308_0
pynndescent =0.5.10=pypi_0
pynvim =0.4.3=pyhd8ed1ab_1
pyopenssl =22.0.0=pyhd3eb1b0_0
pyparsing =2.4.7=pyhd3eb1b0_0
pyqt =5.15.7=py38h6a678d5_1
pyqt5-sip =12.11.0=py38h6a678d5_1
pyro-api =0.1.2=pyhd8ed1ab_0
pyro-ppl =1.8.5=pypi_0
pysocks =1.7.1=py38h06a4308_0
python =3.8.13=h12debd9_0
python-dateutil =2.8.1=pyhd3eb1b0_0
python_abi =3.8=2_cp38
pytorch =1.12.0=py3.8_cuda10.2_cudnn7.6.5_0
pytorch-mutex =1.0=cuda
pytz =2020.1=py_0
pyyaml =6.0.1=pypi_0
pyzmq =23.0.0=py38hfc09fa9_0
qt-main =5.15.2=h327a75a_7
qt-webengine =5.15.9=hd2b0992_4
qtwebkit =5.212=h4eab89a_4
rdkit =2023.3.2=pypi_0
readline =8.1.2=h7f8727e_1
regex =2023.6.3=pypi_0
reportlab =3.5.68=py38hadf75a6_1
requests =2.24.0=py_0
requests-oauthlib =1.3.0=py_0
rsa =4.6=py_0
rxnfp =0.1.0=pypi_0
safetensors =0.3.1=pypi_0
scikit-learn =1.2.2=pypi_0
scipy =1.8.0=pypi_0
seaborn =0.12.2=py38h06a4308_0
setuptools =65.6.3=py38h06a4308_0
shutilwhich =1.1.0=pypi_0
sip =6.6.2=py38h6a678d5_0
six =1.15.0=py38h06a4308_0
sqlite =3.39.2=h5082296_0
stack_data =0.6.2=pyhd8ed1ab_0
svg42pdf =0.2.2=py38h32f6830_1002
sympy =1.12=pypi_0
sysroot_linux-64 =2.12=he073ed8_15
tbb =2021.7.0=hdb19cb5_0
tempdir =0.7.1=pypi_0
tensorboard =2.12.1=pypi_0
tensorboard-data-server =0.7.0=pypi_0
tensorboard-plugin-wit =1.7.0=pyh9f0ad1d_0
tensorflow =2.12.0=pypi_0
tensorflow-estimator =2.12.0=pypi_0
tensorflow-io-gcs-filesystem =0.32.0=pypi_0
termcolor =1.1.0=py38h06a4308_1
tf2jax =0.3.3=pypi_0
threadpoolctl =2.1.0=pyh5ca1d4c_0
tinycss2 =1.2.1=pyhd8ed1ab_0
tk =8.6.12=h1ccaba5_0
tokenizers =0.13.3=pypi_0
toml =0.10.2=pyhd3eb1b0_0
torch =1.12.0=pypi_0
torch-geometric =2.2.0=pypi_0
torch-scatter =2.1.0
torch-sparse =0.6.16
tornado =6.1=py38h27cfd23_0
tqdm =4.65.0=pyhd8ed1ab_1
traitlets =5.9.0=pyhd8ed1ab_0
transformers =4.31.0=pypi_0
triton =2.0.0=pypi_0
tueplots =0.0.8=pypi_0
typeguard =2.13.3=pypi_0
typing =3.7.4.3=pypi_0
typing-extensions =4.3.0=py38h06a4308_0
typing_extensions =4.3.0=py38h06a4308_0
umap-learn =0.5.3=pypi_0
urllib3 =1.25.10=py_0
wcwidth =0.2.6=pyhd8ed1ab_0
webencodings =0.5.1=py_1
werkzeug =1.0.1=pyhd3eb1b0_0
wheel =0.37.1=pyhd3eb1b0_0
wrapt =1.12.1=py38h7b6447c_1
xyz2mol =0.1.2=pyhd8ed1ab_0
xz =5.2.5=h7f8727e_1
yarl =1.6.3=py38h27cfd23_0
zeromq =4.3.4=h9c3ff4c_1
zipp =3.3.0=py_0
zlib =1.2.12=h7f8727e_2
zstd =1.5.2=ha4553b6_0