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requirements_conda.txt
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# This file may be used to create an environment using:
# $ conda create --name <env> --file <this file>
# platform: linux-64
_libgcc_mutex=0.1=conda_forge
_openmp_mutex=4.5=1_llvm
_py-xgboost-mutex=2.0=cpu_0
_tflow_select=2.1.0=gpu
abseil-cpp=20210324.0=h9c3ff4c_0
absl-py=0.13.0=pyhd8ed1ab_0
aiohttp=3.7.4.post0=py38h497a2fe_0
alabaster=0.7.12=py_0
alembic=1.6.5=pyhd8ed1ab_0
appdirs=1.4.4=pyh9f0ad1d_0
astor=0.8.1=pyh9f0ad1d_0
astunparse=1.6.3=pyhd8ed1ab_0
async-timeout=3.0.1=py_1000
attrs=21.2.0=pyhd8ed1ab_0
babel=2.9.1=pyh44b312d_0
backcall=0.2.0=pypi_0
backports=1.0=py_2
backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
biopandas=0.2.7=pyh9f0ad1d_1
biopython=1.79=py38h497a2fe_0
blas=1.0=mkl
blinker=1.4=py_1
blosc=1.21.0=h9c3ff4c_0
bokeh=2.4.0=py38h578d9bd_0
boost=1.74.0=py38hc10631b_3
boost-cpp=1.74.0=hc6e9bd1_3
brotlipy=0.7.0=py38h497a2fe_1001
bzip2=1.0.8=h7f98852_4
c-ares=1.17.2=h7f98852_0
ca-certificates=2021.5.30=ha878542_0
cached-property=1.5.2=hd8ed1ab_1
cached_property=1.5.2=pyha770c72_1
cachetools=4.2.2=pyhd8ed1ab_0
cairo=1.16.0=h6cf1ce9_1008
catboost=0.26.1=py38h578d9bd_0
certifi=2021.5.30=py38h578d9bd_0
cffi=1.14.6=py38ha65f79e_0
cftime=1.5.0=py38hb5d20a5_0
chardet=4.0.0=py38h578d9bd_1
charset-normalizer=2.0.0=pyhd8ed1ab_0
chemprop=1.3.1=pyhd8ed1ab_0
click=8.0.1=py38h578d9bd_0
cliff=3.8.0=pyhd8ed1ab_0
cloudpickle=1.6.0=py_0
cmaes=0.8.2=pyh44b312d_0
cmd2=2.1.2=py38h578d9bd_0
colorama=0.4.4=pyh9f0ad1d_0
colorlog=6.4.1=py38h578d9bd_0
conda-pack=0+unknown=pypi_0
configargparse=1.5.2=pypi_0
cryptography=3.4.7=py38ha5dfef3_0
cudatoolkit=11.1.1=h6406543_8
curl=7.78.0=hea6ffbf_0
cycler=0.10.0=py_2
cytoolz=0.11.0=py38h497a2fe_3
dask=2021.8.1=pyhd8ed1ab_0
dask-core=2021.8.1=pyhd8ed1ab_0
dataclasses=0.8=pyhc8e2a94_3
decorator=4.4.2=py_0
dgl-cuda11.1=0.7.0=py38_0
dgllife=0.2.8=pypi_0
distributed=2021.8.1=py38h06a4308_0
docutils=0.17.1=py38h578d9bd_0
enum34=1.1.10=py38h32f6830_2
ffmpeg=4.3=hf484d3e_0
fftw=3.3.9=h27cfd23_1
filelock=3.0.12=pypi_0
flask=2.0.1=pyhd8ed1ab_0
fontconfig=2.13.1=hba837de_1005
freetype=2.10.4=h0708190_1
fsspec=2021.7.0=pyhd8ed1ab_0
future=0.18.2=py38h578d9bd_3
gast=0.3.3=py_0
gettext=0.19.8.1=h0b5b191_1005
giflib=5.2.1=h36c2ea0_2
gmp=6.2.1=h58526e2_0
gnutls=3.6.13=h85f3911_1
google-auth=1.35.0=pyh6c4a22f_0
google-auth-oauthlib=0.4.5=pyhd8ed1ab_0
google-pasta=0.2.0=pyh8c360ce_0
googledrivedownloader=0.4=pypi_0
greenlet=1.1.1=py38h709712a_0
griddataformats=0.5.0=py_0
grpc-cpp=1.37.1=h36de60a_0
grpcio=1.37.1=py38hdd6454d_0
gsd=2.4.2=py38hb5d20a5_0
h5py=2.10.0=nompi_py38h9915d05_106
hdf4=4.2.13=h3ca952b_2
hdf5=1.10.6=nompi_h7c3c948_1111
heapdict=1.0.1=py_0
hyperopt=0.2.5=pyh9f0ad1d_0
icu=68.1=h58526e2_0
idna=3.1=pyhd3deb0d_0
imagecodecs-lite=2019.12.3=py38h5c078b8_3
imageio=2.9.0=py_0
imagesize=1.2.0=py_0
importlib-metadata=4.6.4=py38h578d9bd_0
intel-openmp=2021.3.0=h06a4308_3350
ipython=7.28.0=pypi_0
isodate=0.6.1=pypi_0
itsdangerous=2.0.1=pyhd8ed1ab_0
jedi=0.18.0=pypi_0
jinja2=3.0.1=pyhd8ed1ab_0
joblib=1.0.1=pyhd8ed1ab_0
jpeg=9d=h36c2ea0_0
keras-preprocessing=1.1.2=pyhd8ed1ab_0
kiwisolver=1.3.1=py38h1fd1430_1
krb5=1.19.2=hcc1bbae_0
lame=3.100=h7f98852_1001
lcms2=2.12=h3be6417_0
ld_impl_linux-64=2.35.1=h7274673_9
libcurl=7.78.0=h2574ce0_0
libedit=3.1.20191231=he28a2e2_2
libev=4.33=h516909a_1
libffi=3.3=he6710b0_2
libgcc-ng=11.1.0=hc902ee8_8
libgfortran-ng=7.5.0=h14aa051_19
libgfortran4=7.5.0=h14aa051_19
libglib=2.68.4=h3e27bee_0
libiconv=1.16=h516909a_0
libnetcdf=4.6.1=h2053bdc_4
libnghttp2=1.43.0=h812cca2_0
libpng=1.6.37=h21135ba_2
libprotobuf=3.15.8=h780b84a_0
libssh2=1.9.0=ha56f1ee_6
libstdcxx-ng=11.1.0=h56837e0_8
libtiff=4.1.0=h2733197_1
libuuid=2.32.1=h7f98852_1000
libuv=1.42.0=h7f98852_0
libxcb=1.13=h7f98852_1003
libxgboost=1.4.0=h9c3ff4c_0
libxml2=2.9.12=h72842e0_0
lightgbm=3.2.1=py38h709712a_0
llvm-openmp=12.0.1=h4bd325d_1
locket=0.2.0=py_2
lz4-c=1.9.3=h9c3ff4c_1
lzo=2.10=h516909a_1000
mako=1.1.5=pyhd8ed1ab_0
markdown=3.3.4=pyhd8ed1ab_0
markupsafe=2.0.1=py38h497a2fe_0
matplotlib-base=3.4.3=py38hf4fb855_0
matplotlib-inline=0.1.3=pypi_0
mdanalysis=2.0.0=py38h709712a_1
mdtraj=1.9.6=py38hf01b267_1
meeko=0.1.dev3=pypi_0
mkl=2021.3.0=h06a4308_520
mkl-service=2.4.0=py38h497a2fe_0
mkl_fft=1.3.0=py38h42c9631_2
mkl_random=1.2.2=py38h1abd341_0
mmtf-python=1.1.2=py_0
mock=4.0.3=py38h578d9bd_1
msgpack-python=1.0.2=py38h1fd1430_1
multidict=5.1.0=py38h497a2fe_1
mypy_extensions=0.4.3=py38h578d9bd_3
ncurses=6.2=he6710b0_1
netcdf4=1.5.7=py38h0a24e14_0
nettle=3.6=he412f7d_0
networkx=2.5.1=pyhd8ed1ab_0
ninja=1.10.2=h4bd325d_0
numexpr=2.7.3=py38h51da96c_0
numpy=1.20.3=py38hf144106_0
numpy-base=1.20.3=py38h74d4b33_0
oauthlib=3.1.1=pyhd8ed1ab_0
ocl-icd=2.3.1=h7f98852_0
ocl-icd-system=1.0.0=1
oddt=0.7=pyh500f238_0
olefile=0.46=pyh9f0ad1d_1
openbabel=3.1.1=py38hd2c4bc0_1
openh264=2.1.1=h780b84a_0
openjpeg=2.4.0=hf7af979_0
openmm=0.2=pypi_0
openssl=1.1.1l=h7f98852_0
opt_einsum=3.3.0=pyhd8ed1ab_1
optuna=2.9.1=pyhd8ed1ab_0
packaging=21.0=pyhd8ed1ab_0
pandas=1.0.3=pypi_0
pandas-flavor=0.2.0=py_0
parso=0.8.2=pypi_0
partd=1.2.0=pyhd8ed1ab_0
pathlib=1.0.1=py38h578d9bd_4
patsy=0.5.1=py_0
pbr=5.6.0=pyhd8ed1ab_0
pcre=8.45=h9c3ff4c_0
pdbfixer=1.7=pypi_0
pexpect=4.8.0=pypi_0
pickleshare=0.7.5=pypi_0
pillow=8.3.1=py38h2c7a002_0
pip=21.0.1=py38h06a4308_0
pixman=0.40.0=h36c2ea0_0
pooch=1.5.1=pyhd8ed1ab_0
prettytable=2.1.0=pyhd8ed1ab_0
prody=2.1.0=pypi_0
prompt-toolkit=3.0.20=pypi_0
protobuf=3.15.8=py38h709712a_0
psutil=5.8.0=py38h497a2fe_1
pthread-stubs=0.4=h36c2ea0_1001
ptyprocess=0.7.0=pypi_0
pubchempy=1.0.4=pypi_0
py-xgboost=1.4.0=py38h578d9bd_0
pyasn1=0.4.8=py_0
pyasn1-modules=0.2.7=py_0
pycairo=1.20.1=py38hf61ee4a_0
pycparser=2.20=pyh9f0ad1d_2
pydeprecate=0.3.1=pypi_0
pygments=2.10.0=pyhd8ed1ab_0
pyjwt=2.1.0=pyhd8ed1ab_0
pymongo=3.12.0=py38h709712a_0
pyopenssl=20.0.1=pyhd8ed1ab_0
pyparsing=2.4.7=pyh9f0ad1d_0
pyperclip=1.8.2=pyhd8ed1ab_2
pyscreener=0+unknown=pypi_0
pysocks=1.7.1=py38h578d9bd_3
pytables=3.6.1=py38hc386592_3
python=3.8.11=h12debd9_0_cpython
python-dateutil=2.8.2=pyhd8ed1ab_0
python-editor=1.0.4=py_0
python-flatbuffers=1.12=pyhd8ed1ab_1
python_abi=3.8=2_cp38
pytorch=1.9.0=py3.8_cuda11.1_cudnn8.0.5_0
pytorch-lightning=1.4.4=pypi_0
pytz=2021.1=pyhd8ed1ab_0
pyu2f=0.1.5=pyhd8ed1ab_0
pywavelets=1.1.1=py38h5c078b8_3
pyyaml=5.4.1=py38h497a2fe_1
ray=1.6.0=pypi_0
rdflib=6.1.1=pypi_0
rdkit=2021.03.5=py38h8c3fb5a_0
re2=2021.04.01=h9c3ff4c_0
readline=8.1=h27cfd23_0
redis=3.5.3=pypi_0
reportlab=3.5.68=py38hadf75a6_0
requests=2.26.0=pyhd8ed1ab_0
requests-oauthlib=1.3.0=pyh9f0ad1d_0
rsa=4.7.2=pyh44b312d_0
scikit-image=0.18.3=py38h43a58ef_0
scikit-learn=0.24.2=py38ha9443f7_0
scipy=1.6.2=py38had2a1c9_1
scopy=1.2.5=pypi_0
seaborn=0.12.0.dev0=pypi_0
seaborn-base=0.11.2=pyhd8ed1ab_0
setuptools=52.0.0=py38h06a4308_0
six=1.16.0=pyh6c4a22f_0
snappy=1.1.8=he1b5a44_3
snowballstemmer=2.1.0=pyhd8ed1ab_0
sortedcontainers=2.4.0=pyhd8ed1ab_0
sphinx=4.1.2=pyh6c4a22f_1
sphinxcontrib-applehelp=1.0.2=py_0
sphinxcontrib-devhelp=1.0.2=py_0
sphinxcontrib-htmlhelp=2.0.0=pyhd8ed1ab_0
sphinxcontrib-jsmath=1.0.1=py_0
sphinxcontrib-qthelp=1.0.3=py_0
sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_0
sqlalchemy=1.4.23=py38h497a2fe_0
sqlite=3.36.0=hc218d9a_0
statsmodels=0.12.2=py38h5c078b8_0
stevedore=3.4.0=py38h578d9bd_0
tabulate=0.8.9=pypi_0
tblib=1.7.0=pyhd8ed1ab_0
tensorboard=2.4.1=pyhd8ed1ab_1
tensorboard-plugin-wit=1.8.0=pyh44b312d_0
tensorboardx=2.4=pyhd8ed1ab_0
tensorflow=2.4.1=py38h578d9bd_0
tensorflow-addons=0.14.0=pypi_0
tensorflow-base=2.4.1=py38h83f5f1d_0
tensorflow-estimator=2.4.0=pyh9656e83_0
tensorflow-gpu=2.4.1=h30adc30_0
termcolor=1.1.0=py_2
threadpoolctl=2.2.0=pyh8a188c0_0
tifffile=2019.7.26.2=py38_0
tk=8.6.10=hbc83047_0
toolz=0.11.1=py_0
torch-cluster=1.5.9=pypi_0
torch-geometric=2.0.3=pypi_0
torch-scatter=2.0.9=pypi_0
torch-sparse=0.6.12=pypi_0
torch-spline-conv=1.2.1=pypi_0
torchmetrics=0.5.0=pypi_0
torchvision=0.2.2=py_3
tornado=6.1=py38h497a2fe_1
tqdm=4.62.2=pyhd8ed1ab_0
traitlets=5.1.0=pypi_0
typed-argument-parser=1.7.1=pyhd8ed1ab_0
typeguard=2.12.1=pypi_0
typing-extensions=3.10.0.0=hd8ed1ab_0
typing_extensions=3.10.0.0=pyha770c72_0
typing_inspect=0.7.1=pyh6c4a22f_0
urllib3=1.26.6=pyhd8ed1ab_0
vina=1.2.2=pypi_0
wcwidth=0.2.5=pyh9f0ad1d_2
werkzeug=2.0.1=pyhd8ed1ab_0
wheel=0.37.0=pyhd3eb1b0_0
wrapt=1.12.1=py38h497a2fe_3
xarray=0.19.0=pyhd8ed1ab_1
xgboost=1.4.0=py38h578d9bd_0
xorg-kbproto=1.0.7=h7f98852_1002
xorg-libice=1.0.10=h7f98852_0
xorg-libsm=1.2.3=hd9c2040_1000
xorg-libx11=1.7.2=h7f98852_0
xorg-libxau=1.0.9=h7f98852_0
xorg-libxdmcp=1.1.3=h7f98852_0
xorg-libxext=1.3.4=h7f98852_1
xorg-libxrender=0.9.10=h7f98852_1003
xorg-renderproto=0.11.1=h7f98852_1002
xorg-xextproto=7.3.0=h7f98852_1002
xorg-xproto=7.0.31=h7f98852_1007
xz=5.2.5=h7b6447c_0
yacs=0.1.8=pypi_0
yaml=0.2.5=h516909a_0
yarl=1.6.3=py38h497a2fe_2
zict=2.0.0=py_0
zipp=3.5.0=pyhd8ed1ab_0
zlib=1.2.11=h7b6447c_3
zstd=1.4.9=ha95c52a_0