# 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=2_gnu
anyio=4.2.0=pypi_0
argon2-cffi=23.1.0=pypi_0
argon2-cffi-bindings=21.2.0=pypi_0
arrow=1.3.0=pypi_0
asttokens=2.4.1=pypi_0
async-lru=2.0.4=pypi_0
attrs=23.2.0=pypi_0
babel=2.14.0=pypi_0
beautifulsoup4=4.12.2=pypi_0
bleach=6.1.0=pypi_0
boost=1.74.0=py310h7c3ba0c_5
boost-cpp=1.74.0=h75c5d50_8
bzip2=1.0.8=h7b6447c_0
ca-certificates=2024.2.2=hbcca054_0
cairo=1.16.0=hb05425b_5
certifi=2023.11.17=pypi_0
cffi=1.16.0=pypi_0
charset-normalizer=3.3.2=pypi_0
comm=0.2.1=pypi_0
contourpy=1.2.0=pypi_0
cycler=0.12.1=pyhd8ed1ab_0
debugpy=1.8.0=pypi_0
decorator=5.1.1=pypi_0
defusedxml=0.7.1=pypi_0
docking-py=0.3.0=pypi_0
dockstring=0.3.2=pyhd8ed1ab_0
docutils=0.17.1=pypi_0
egnn-pytorch=0.2.7=pypi_0
einops=0.8.0=pypi_0
exceptiongroup=1.2.0=pypi_0
executing=2.0.1=pypi_0
expat=2.5.0=h6a678d5_0
fasteners=0.19=pypi_0
fastjsonschema=2.19.1=pypi_0
filelock=3.13.1=pypi_0
font-ttf-dejavu-sans-mono=2.37=hd3eb1b0_0
font-ttf-inconsolata=2.001=hcb22688_0
font-ttf-source-code-pro=2.030=hd3eb1b0_0
font-ttf-ubuntu=0.83=h8b1ccd4_0
fontconfig=2.14.1=hef1e5e3_0
fonts-anaconda=1=h8fa9717_0
fonts-conda-ecosystem=1=hd3eb1b0_0
fonttools=4.46.0=pypi_0
fqdn=1.5.1=pypi_0
freetype=2.10.4=hca18f0e_2
fsspec=2023.12.1=pypi_0
gettext=0.21.1=h27087fc_0
giflib=5.2.1=h0b41bf4_3
glib=2.78.3=hfc55251_0
glib-tools=2.78.3=hfc55251_0
greenlet=3.0.3=py310hc6cd4ac_0
griddataformats=1.0.2=pypi_0
icu=70.1=h27087fc_0
idna=3.6=pypi_0
iniconfig=2.0.0=pypi_0
ipykernel=6.28.0=pypi_0
ipython=8.19.0=pypi_0
ipywidgets=8.1.1=pypi_0
isoduration=20.11.0=pypi_0
jedi=0.19.1=pypi_0
jinja2=3.1.2=pypi_0
joblib=1.3.2=pypi_0
jpeg=9e=h0b41bf4_3
json5=0.9.14=pypi_0
jsonpointer=2.4=pypi_0
jsonschema=4.20.0=pypi_0
jsonschema-specifications=2023.12.1=pypi_0
jupyter=1.0.0=pypi_0
jupyter-client=8.6.0=pypi_0
jupyter-console=6.6.3=pypi_0
jupyter-core=5.7.0=pypi_0
jupyter-events=0.9.0=pypi_0
jupyter-lsp=2.2.1=pypi_0
jupyter-server=2.12.2=pypi_0
jupyter-server-terminals=0.5.1=pypi_0
jupyterlab=4.0.10=pypi_0
jupyterlab-pygments=0.3.0=pypi_0
jupyterlab-server=2.25.2=pypi_0
jupyterlab-widgets=3.0.9=pypi_0
kiwisolver=1.4.5=py310hd41b1e2_1
lcms2=2.12=h3be6417_0
ld_impl_linux-64=2.38=h1181459_1
lerc=3.0=h295c915_0
libblas=3.9.0=21_linux64_openblas
libcblas=3.9.0=21_linux64_openblas
libdeflate=1.17=h5eee18b_1
libffi=3.4.4=h6a678d5_0
libgcc-ng=13.2.0=h807b86a_3
libgfortran-ng=13.2.0=h69a702a_5
libgfortran5=13.2.0=ha4646dd_5
libglib=2.78.3=h783c2da_0
libgomp=13.2.0=h807b86a_3
libiconv=1.17=hd590300_2
liblapack=3.9.0=21_linux64_openblas
libnsl=2.0.0=h5eee18b_0
libopenblas=0.3.26=pthreads_h413a1c8_0
libpng=1.6.39=h5eee18b_0
libsqlite=3.44.2=h2797004_0
libstdcxx-ng=13.2.0=h7e041cc_3
libtiff=4.5.1=h6a678d5_0
libuuid=2.38.1=h0b41bf4_0
libwebp=1.3.2=h11a3e52_0
libwebp-base=1.3.2=hd590300_0
libxcb=1.15=h7f8727e_0
libxml2=2.9.14=h22db469_4
libzlib=1.2.13=hd590300_5
llvmlite=0.43.0=pypi_0
lz4-c=1.9.4=h6a678d5_0
markupsafe=2.1.3=pypi_0
matplotlib=3.8.2=pypi_0
matplotlib-base=3.4.3=py310h23f4a51_2
matplotlib-inline=0.1.6=pypi_0
mda-xdrlib=0.2.0=pypi_0
mdanalysis=2.7.0=pypi_0
mistune=3.0.2=pypi_0
mmcif-pdbx=2.0.1=pypi_0
mmtf-python=1.1.3=pypi_0
mpmath=1.3.0=pypi_0
mrcfile=1.5.0=pypi_0
msgpack=1.0.7=pypi_0
nbclient=0.9.0=pypi_0
nbconvert=7.14.0=pypi_0
nbformat=5.9.2=pypi_0
ncurses=6.4=h6a678d5_0
nest-asyncio=1.5.8=pypi_0
networkx=3.2.1=pypi_0
notebook=7.0.6=pypi_0
notebook-shim=0.2.3=pypi_0
numba=0.60.0=pypi_0
numpy=1.26.2=pypi_0
nvidia-cublas-cu12=12.1.3.1=pypi_0
nvidia-cuda-cupti-cu12=12.1.105=pypi_0
nvidia-cuda-nvrtc-cu12=12.1.105=pypi_0
nvidia-cuda-runtime-cu12=12.1.105=pypi_0
nvidia-cudnn-cu12=8.9.2.26=pypi_0
nvidia-cufft-cu12=11.0.2.54=pypi_0
nvidia-curand-cu12=10.3.2.106=pypi_0
nvidia-cusolver-cu12=11.4.5.107=pypi_0
nvidia-cusparse-cu12=12.1.0.106=pypi_0
nvidia-nccl-cu12=2.18.1=pypi_0
nvidia-nvjitlink-cu12=12.3.101=pypi_0
nvidia-nvtx-cu12=12.1.105=pypi_0
openbabel=3.1.1=py310h4b1c3e3_4
opencadd=0+unknown=pypi_0
openjpeg=2.5.0=hfec8fc6_2
openssl=3.2.1=hd590300_0
os-command-py=1.1.0=pypi_0
overrides=7.4.0=pypi_0
packaging=23.2=pypi_0
pandas=2.1.4=pypi_0
pandocfilters=1.5.0=pypi_0
parso=0.8.3=pypi_0
pcre2=10.42=hebb0a14_0
pdb-manip-py=1.4.2=pypi_0
pdb2pqr=3.5.2=pypi_0
pdb2pqr-htmd-propka30=0.0.4=pypi_0
pexpect=4.9.0=pypi_0
pillow=10.1.0=pypi_0
pip=23.3.1=py310h06a4308_0
pixman=0.43.0=h59595ed_0
platformdirs=4.1.0=pypi_0
pluggy=1.5.0=pypi_0
prometheus-client=0.19.0=pypi_0
prompt-toolkit=3.0.43=pypi_0
propka=3.5.1=pypi_0
psutil=5.9.7=pypi_0
ptyprocess=0.7.0=pypi_0
pure-eval=0.2.2=pypi_0
pycairo=1.23.0=py310hd1222b9_0
pycparser=2.21=pypi_0
pygments=2.17.2=pypi_0
pyparsing=3.1.1=pyhd8ed1ab_0
pytest=8.2.2=pypi_0
python=3.10.9=he550d4f_0_cpython
python-dateutil=2.8.2=pyhd8ed1ab_0
python-json-logger=2.0.7=pypi_0
python-tzdata=2023.4=pyhd8ed1ab_0
python_abi=3.10=4_cp310
pytz=2023.3.post1=pypi_0
pyyaml=6.0.1=pypi_0
pyzmq=25.1.2=pypi_0
qtconsole=5.5.1=pypi_0
qtpy=2.4.1=pypi_0
rdkit=2023.9.2=pypi_0
readline=8.2=h5eee18b_0
redo=2.0.4=pypi_0
referencing=0.32.0=pypi_0
reportlab=3.6.13=py310h5eee18b_0
requests=2.31.0=pypi_0
rfc3339-validator=0.1.4=pypi_0
rfc3986-validator=0.1.1=pypi_0
rpds-py=0.16.2=pypi_0
scikit-learn=1.3.2=pypi_0
scipy=1.11.4=pypi_0
seaborn=0.13.2=pypi_0
send2trash=1.8.2=pypi_0
setuptools=68.0.0=py310h06a4308_0
six=1.16.0=pyh6c4a22f_0
smina=2020.12.10=h37f9cb6_0
sniffio=1.3.0=pypi_0
soupsieve=2.5=pypi_0
sqlalchemy=2.0.25=py310h2372a71_0
sqlite=3.41.2=h5eee18b_0
stack-data=0.6.3=pypi_0
sympy=1.12=pypi_0
terminado=0.18.0=pypi_0
threadpoolctl=3.2.0=pypi_0
tinycss2=1.2.1=pypi_0
tk=8.6.12=h1ccaba5_0
tomli=2.0.1=pypi_0
torch=2.1.1=pypi_0
tornado=6.4=pypi_0
tqdm=4.66.1=pypi_0
traitlets=5.14.1=pypi_0
triton=2.1.0=pypi_0
types-python-dateutil=2.8.19.14=pypi_0
typing-extensions=4.9.0=hd8ed1ab_0
typing_extensions=4.9.0=pyha770c72_0
tzdata=2023c=h04d1e81_0
uri-template=1.3.0=pypi_0
urllib3=2.1.0=pypi_0
wcwidth=0.2.12=pypi_0
webcolors=1.13=pypi_0
webencodings=0.5.1=pypi_0
websocket-client=1.7.0=pypi_0
wheel=0.41.2=py310h06a4308_0
widgetsnbextension=4.0.9=pypi_0
xlrd=2.0.1=pypi_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-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-xproto=7.0.31=h27cfd23_1007
xz=5.4.5=h5eee18b_0
zlib=1.2.13=hd590300_5
zstd=1.5.5=hc292b87_0
