requirements.txt

# 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_kmp_llvm
abseil-cpp=20211102.0=hd4dd3e8_0
absl-py=1.4.0=py38h06a4308_0
aiofiles=23.2.1=pypi_0
aiohttp=3.8.5=py38h5eee18b_0
aiosignal=1.2.0=pyhd3eb1b0_0
altair=5.1.2=pypi_0
amberlite=22.0=pypi_0
ambertools=22.0=py38h6177452_1
amberutils=21.0=pypi_0
annotated-types=0.6.0=pypi_0
antlr4-python3-runtime=4.9.3=pypi_0
anyio=3.7.1=pypi_0
appdirs=1.4.4=pyhd3eb1b0_0
argon2-cffi=21.3.0=pyhd3eb1b0_0
argon2-cffi-bindings=21.2.0=py38h7f8727e_0
arpack=3.7.0=hdefa2d7_2
arrow-cpp=11.0.0=hda39474_2
asttokens=2.0.5=pyhd3eb1b0_0
astunparse=1.6.3=py_0
async-timeout=4.0.2=py38h06a4308_0
attrs=22.1.0=py38h06a4308_0
autodocktools-py3=1.5.7.post1+9.gda0c87c=pypi_0
aws-c-common=0.4.57=he6710b0_1
aws-c-event-stream=0.1.6=h2531618_5
aws-checksums=0.1.9=he6710b0_0
aws-sdk-cpp=1.8.185=hce553d0_0
backcall=0.2.0=pyhd3eb1b0_0
beautifulsoup4=4.12.2=py38h06a4308_0
bio=1.5.9=pypi_0
biopython=1.81=pypi_0
biothings-client=0.3.0=pypi_0
blas=1.0=mkl
bleach=4.1.0=pyhd3eb1b0_0
blinker=1.4=py38h06a4308_0
blosc=1.21.3=h6a678d5_0
boost=1.74.0=py38h2b96118_5
boost-cpp=1.74.0=h75c5d50_8
bottleneck=1.3.5=py38h7deecbd_0
brotli=1.0.9=h5eee18b_7
brotli-bin=1.0.9=h5eee18b_7
brotlipy=0.7.0=py38h27cfd23_1003
bzip2=1.0.8=h7b6447c_0
c-ares=1.19.1=h5eee18b_0
c-blosc2=2.8.0=h6a678d5_0
ca-certificates=2023.08.22=h06a4308_0
cachetools=4.2.2=pyhd3eb1b0_0
cairo=1.16.0=hb05425b_5
certifi=2023.7.22=py38h06a4308_0
cffi=1.15.1=py38h74dc2b5_0
charset-normalizer=2.0.4=pyhd3eb1b0_0
click=8.0.4=py38h06a4308_0
comm=0.1.2=py38h06a4308_0
contourpy=1.0.5=py38hdb19cb5_0
cryptography=41.0.3=py38h130f0dd_0
cuda-cudart=11.7.99=0
cuda-cupti=11.7.101=0
cuda-libraries=11.7.1=0
cuda-nvrtc=11.7.99=0
cuda-nvtx=11.7.91=0
cuda-runtime=11.7.1=0
cudatoolkit=11.8.0=h6a678d5_0
curl=8.2.1=h37d81fd_0
cycler=0.11.0=pyhd3eb1b0_0
cython=3.0.2=py38h17151c0_0
dataclasses=0.8=pyh6d0b6a4_7
datamol=0.11.4=pypi_0
datasets=2.12.0=py38h06a4308_0
debugpy=1.6.7=py38h6a678d5_0
decorator=5.1.1=pyhd3eb1b0_0
defusedxml=0.7.1=pyhd3eb1b0_0
dill=0.3.6=py38h06a4308_0
docutils=0.17.1=pypi_0
easydict=1.9=py_0
entrypoints=0.4=py38h06a4308_0
exceptiongroup=1.1.3=pypi_0
executing=0.8.3=pyhd3eb1b0_0
expat=2.5.0=h6a678d5_0
fair-esm=2.0.0=pypi_0
fastapi=0.104.0=pypi_0
fasteners=0.19=pypi_0
ffmpeg=4.2.2=h20bf706_0
ffmpy=0.3.1=pypi_0
fftw=3.3.10=nompi_hf0379b8_106
filelock=3.9.0=py38h06a4308_0
fontconfig=2.14.2=h14ed4e7_0
fonttools=4.25.0=pyhd3eb1b0_0
freetype=2.12.1=h4a9f257_0
frozenlist=1.3.3=py38h5eee18b_0
fsspec=2023.4.0=py38h06a4308_0
gflags=2.2.2=he6710b0_0
giflib=5.2.1=h5eee18b_3
glib=2.69.1=h4ff587b_1
glog=0.5.0=h2531618_0
gmp=6.2.1=h295c915_3
gnutls=3.6.15=he1e5248_0
google-auth=2.22.0=py38h06a4308_0
google-auth-oauthlib=0.5.2=py38h06a4308_0
gprofiler-official=1.0.0=pypi_0
gradio=3.50.2=pypi_0
gradio-client=0.6.1=pypi_0
greenlet=2.0.1=py38h6a678d5_0
griddataformats=1.0.1=pypi_0
grpc-cpp=1.48.2=h5bf31a4_0
grpcio=1.48.2=py38h5bf31a4_0
gsd=3.1.1=pypi_0
h11=0.14.0=pypi_0
hdf4=4.2.15=h9772cbc_5
hdf5=1.12.1=nompi_h2386368_104
httpcore=0.18.0=pypi_0
httpx=0.25.0=pypi_0
huggingface_hub=0.15.1=py38h06a4308_0
icu=70.1=h27087fc_0
idna=3.4=py38h06a4308_0
importlib-metadata=6.0.0=py38h06a4308_0
importlib_metadata=6.0.0=hd3eb1b0_0
importlib_resources=5.2.0=pyhd3eb1b0_1
intel-openmp=2021.4.0=h06a4308_3561
ipykernel=6.25.0=py38h2f386ee_0
ipython=8.12.2=py38h06a4308_0
ipython_genutils=0.2.0=pyhd3eb1b0_1
jedi=0.18.1=py38h06a4308_1
jinja2=3.1.2=py38h06a4308_0
joblib=1.2.0=py38h06a4308_0
jpeg=9e=h5eee18b_1
jsonschema=4.17.3=py38h06a4308_0
jupyter_client=7.4.9=py38h06a4308_0
jupyter_core=5.3.0=py38h06a4308_0
jupyter_server=1.23.4=py38h06a4308_0
jupyterlab_pygments=0.1.2=py_0
kiwisolver=1.4.4=py38h6a678d5_0
krb5=1.20.1=h568e23c_1
lame=3.100=h7b6447c_0
lcms2=2.12=h3be6417_0
ld_impl_linux-64=2.38=h1181459_1
lerc=3.0=h295c915_0
libblas=3.9.0=12_linux64_mkl
libbrotlicommon=1.0.9=h5eee18b_7
libbrotlidec=1.0.9=h5eee18b_7
libbrotlienc=1.0.9=h5eee18b_7
libcublas=11.10.3.66=0
libcufft=10.7.2.124=h4fbf590_0
libcufile=1.7.1.12=0
libcurand=10.3.3.129=0
libcurl=8.2.1=h91b91d3_0
libcusolver=11.4.0.1=0
libcusparse=11.7.4.91=0
libdeflate=1.17=h5eee18b_0
libedit=3.1.20221030=h5eee18b_0
libev=4.33=h7f8727e_1
libevent=2.1.12=h8f2d780_0
libffi=3.3=he6710b0_2
libgcc-ng=13.1.0=he5830b7_0
libgfortran-ng=11.2.0=h00389a5_1
libgfortran5=11.2.0=h1234567_1
libgomp=13.1.0=he5830b7_0
libiconv=1.16=h7f8727e_2
libidn2=2.3.4=h5eee18b_0
liblapack=3.9.0=12_linux64_mkl
libnetcdf=4.8.1=nompi_h329d8a1_102
libnghttp2=1.52.0=ha637b67_1
libnpp=11.7.4.75=0
libnsl=2.0.0=h7f98852_0
libnvjpeg=11.8.0.2=0
libopus=1.3.1=h7b6447c_0
libpng=1.6.39=h5eee18b_0
libprotobuf=3.20.3=he621ea3_0
libsodium=1.0.18=h7b6447c_0
libssh2=1.10.0=h37d81fd_2
libstdcxx-ng=13.1.0=hfd8a6a1_0
libtasn1=4.19.0=h5eee18b_0
libthrift=0.15.0=h0d84882_2
libtiff=4.5.1=h6a678d5_0
libunistring=0.9.10=h27cfd23_0
libuuid=2.38.1=h0b41bf4_0
libvpx=1.7.0=h439df22_0
libwebp=1.2.4=h11a3e52_1
libwebp-base=1.2.4=h5eee18b_1
libxcb=1.15=h7f8727e_0
libxml2=2.9.14=h22db469_4
libxslt=1.1.35=h8affb1d_0
libzip=1.9.2=hc869a4a_1
libzlib=1.2.13=hd590300_5
littleutils=0.2.2=pypi_0
llvm-openmp=14.0.6=h9e868ea_0
loguru=0.7.2=pypi_0
lxml=4.9.1=py38h1edc446_0
lz4-c=1.9.4=h6a678d5_0
lzo=2.10=h7b6447c_2
markdown=3.4.1=py38h06a4308_0
markupsafe=2.1.1=py38h7f8727e_0
matplotlib-base=3.7.2=py38h1128e8f_0
matplotlib-inline=0.1.6=py38h06a4308_0
mdanalysis=2.4.3=pypi_0
mdtraj=1.9.9=py38h028faf2_0
meeko=0.1.dev3=pypi_0
mistune=0.8.4=py38h7b6447c_1000
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
mmcif-pdbx=2.0.1=pypi_0
mmpbsa-py=16.0=pypi_0
mmtf-python=1.1.3=pypi_0
mrcfile=1.4.3=pypi_0
mscorefonts=0.0.1=3
msgpack=1.0.6=pypi_0
multidict=6.0.2=py38h5eee18b_0
multiprocess=0.70.14=py38h06a4308_0
munkres=1.1.4=py_0
mygene=3.2.2=pypi_0
nb_conda_kernels=2.3.1=py38h06a4308_0
nbclassic=0.5.5=py38h06a4308_0
nbclient=0.5.13=py38h06a4308_0
nbconvert=6.5.4=py38h06a4308_0
nbformat=5.9.2=py38h06a4308_0
ncurses=6.4=h6a678d5_0
nest-asyncio=1.5.6=py38h06a4308_0
netcdf-fortran=4.5.4=nompi_h2b6e579_100
nettle=3.7.3=hbbd107a_1
networkx=3.1=pyhd8ed1ab_0
notebook=6.5.4=py38h06a4308_1
notebook-shim=0.2.2=py38h06a4308_0
numexpr=2.8.4=py38he184ba9_0
numpy=1.24.3=py38h14f4228_0
numpy-base=1.24.3=py38h31eccc5_0
oauthlib=3.2.2=py38h06a4308_0
ocl-icd=2.3.1=h7f98852_0
ocl-icd-system=1.0.0=1
ogb=1.3.6=pypi_0
omegaconf=2.3.0=pypi_0
openbabel=3.1.1=py38hd2c4bc0_3
openff-forcefields=2023.08.0=pyh1a96a4e_0
openff-toolkit=0.10.7=pyhd8ed1ab_0
openff-toolkit-base=0.10.7=pyhd8ed1ab_0
openh264=2.1.1=h4ff587b_0
openmm=8.0.0=py38hd11a18e_1
openssl=1.1.1w=h7f8727e_0
opt-einsum=3.3.0=pypi_0
orc=1.7.4=hb3bc3d3_1
orjson=3.9.9=pypi_0
outdated=0.2.2=pypi_0
packaging=23.1=py38h06a4308_0
packmol=20.010=h86c2bf4_0
packmol-memgen=1.2.3rc0=pypi_0
pandas=2.0.3=py38h1128e8f_0
pandocfilters=1.5.0=pyhd3eb1b0_0
parmed=3.4.4=py38h8dc9893_0
parso=0.8.3=pyhd3eb1b0_0
pcre=8.45=h295c915_0
pdb2pqr=3.6.1=pypi_0
pdb4amber=22.0=pypi_0
pdbfixer=1.9=pyh1a96a4e_0
perl=5.32.1=4_hd590300_perl5
pexpect=4.8.0=pyhd3eb1b0_3
pickleshare=0.7.5=pyhd3eb1b0_1003
pillow=9.4.0=py38h6a678d5_0
pip=23.2.1=py38h06a4308_0
pixman=0.40.0=h7f8727e_1
pkgutil-resolve-name=1.3.10=py38h06a4308_0
platformdirs=3.10.0=py38h06a4308_0
pooch=1.4.0=pyhd3eb1b0_0
posebusters=0.2.6=pypi_0
posecheck=0.1=dev_0
prolif=2.0.0.post1=pypi_0
prometheus_client=0.14.1=py38h06a4308_0
prompt-toolkit=3.0.36=py38h06a4308_0
propka=3.5.0=pypi_0
protobuf=3.20.3=py38h6a678d5_0
psutil=5.9.0=py38h5eee18b_0
ptyprocess=0.7.0=pyhd3eb1b0_2
pure_eval=0.2.2=pyhd3eb1b0_0
py-cpuinfo=8.0.0=pyhd3eb1b0_1
py3dmol=2.0.4=pypi_0
pyarrow=11.0.0=py38h468efa6_1
pyasn1=0.4.8=pyhd3eb1b0_0
pyasn1-modules=0.2.8=py_0
pycairo=1.23.0=py38hd1222b9_0
pycparser=2.21=pyhd3eb1b0_0
pydantic=2.4.2=pypi_0
pydantic-core=2.10.1=pypi_0
pydub=0.25.1=pypi_0
pyg-lib=0.2.0+pt113cu117=pypi_0
pygments=2.15.1=py38h06a4308_1
pygsp=0.5.1=pypi_0
pyjwt=2.4.0=py38h06a4308_0
pyopenssl=23.2.0=py38h06a4308_0
pyparsing=3.0.9=py38h06a4308_0
pyrsistent=0.18.0=py38heee7806_0
pysocks=1.7.1=py38h06a4308_0
pytables=3.8.0=py38hb8ae3fc_3
python=3.8.11=h12debd9_0_cpython
python-constraint=1.4.0=py_0
python-dateutil=2.8.2=pyhd3eb1b0_0
python-fastjsonschema=2.16.2=py38h06a4308_0
python-lmdb=1.4.1=py38h6a678d5_0
python-multipart=0.0.6=pypi_0
python-tzdata=2023.3=pyhd3eb1b0_0
python-xxhash=2.0.2=py38h5eee18b_1
python_abi=3.8=3_cp38
pytorch=1.13.0=py3.8_cuda11.7_cudnn8.5.0_0
pytorch-cuda=11.7=h778d358_5
pytorch-mutex=1.0=cuda
pytraj=2.0.6=pypi_0
pytz=2022.7=py38h06a4308_0
pyyaml=6.0=py38h5eee18b_1
pyzmq=23.2.0=py38h6a678d5_0
qvina=2.1.0=h62396cd_2
rdkit=2023.3.3=pypi_0
re2=2022.04.01=h295c915_0
readline=8.2=h5eee18b_0
reduce=3.24=0
regex=2022.7.9=py38h5eee18b_0
reportlab=3.5.67=py38hfdd840d_1
requests=2.31.0=py38h06a4308_0
requests-oauthlib=1.3.0=py_0
responses=0.13.3=pyhd3eb1b0_0
rsa=4.7.2=pyhd3eb1b0_1
sacremoses=0.0.43=pyhd3eb1b0_0
safetensors=0.3.2=py38hb02cf49_0
sander=22.0=pypi_0
scikit-learn=1.3.0=py38h1128e8f_0
scipy=1.10.1=py38h14f4228_0
seaborn=0.12.2=pypi_0
selfies=2.1.1=pypi_0
semantic-version=2.10.0=pypi_0
send2trash=1.8.0=pyhd3eb1b0_1
setuptools=68.0.0=py38h06a4308_0
six=1.16.0=pyhd3eb1b0_1
smirnoff99frosst=1.1.0=pyh44b312d_0
snappy=1.1.9=h295c915_0
sniffio=1.2.0=py38h06a4308_1
sortedcontainers=2.4.0=pypi_0
soupsieve=2.4=py38h06a4308_0
sqlalchemy=1.4.39=py38h5eee18b_0
sqlite=3.41.2=h5eee18b_0
stack_data=0.2.0=pyhd3eb1b0_0
starlette=0.27.0=pypi_0
tensorboard=2.12.1=py38h06a4308_0
tensorboard-data-server=0.7.0=py38h52d8a92_0
tensorboard-plugin-wit=1.8.1=py38h06a4308_0
terminado=0.17.1=py38h06a4308_0
threadpoolctl=2.2.0=pyh0d69192_0
tinycss2=1.2.1=py38h06a4308_0
tk=8.6.12=h1ccaba5_0
tokenizers=0.13.2=py38he7d60b5_1
toolz=0.12.0=pypi_0
torch-cluster=1.6.1+pt113cu117=pypi_0
torch-geometric=2.3.1=pypi_0
torch-scatter=2.1.1+pt113cu117=pypi_0
torch-sparse=0.6.17+pt113cu117=pypi_0
torch-spline-conv=1.2.2+pt113cu117=pypi_0
tornado=6.3.2=py38h5eee18b_0
tqdm=4.65.0=py38hb070fc8_0
traitlets=5.7.1=py38h06a4308_0
transformers=4.31.0=pyhd8ed1ab_0
typing-extensions=4.8.0=pypi_0
urllib3=1.26.16=py38h06a4308_0
utf8proc=2.6.1=h27cfd23_0
uvicorn=0.23.2=pypi_0
vina=1.2.2=pypi_0
wcwidth=0.2.5=pyhd3eb1b0_0
webencodings=0.5.1=py38_1
websocket-client=0.58.0=py38h06a4308_4
websockets=11.0.3=pypi_0
werkzeug=2.2.3=py38h06a4308_0
wheel=0.38.4=py38h06a4308_0
x264=1!157.20191217=h7b6447c_0
xmltodict=0.13.0=pyhd8ed1ab_0
xorg-kbproto=1.0.7=h7f98852_1002
xorg-libice=1.1.1=hd590300_0
xorg-libsm=1.2.4=h7391055_0
xorg-libx11=1.8.6=h8ee46fc_0
xorg-libxext=1.3.4=h0b41bf4_2
xorg-libxt=1.3.0=hd590300_1
xorg-xextproto=7.3.0=h0b41bf4_1003
xorg-xproto=7.0.31=h7f98852_1007
xxhash=0.8.0=h7f8727e_3
xz=5.2.10=h5eee18b_1
yaml=0.2.5=h7b6447c_0
yarl=1.8.1=py38h5eee18b_0
zeromq=4.3.4=h2531618_0
zipp=3.11.0=py38h06a4308_0
zlib=1.2.13=hd590300_5
zlib-ng=2.0.7=h5eee18b_0
zstd=1.5.5=hc292b87_0