| name: SurfDock |
| channels: |
| - mx |
| - pyg |
| - pytorch |
| - nvidia |
| - defaults |
| - conda-forge |
| dependencies: |
| - _libgcc_mutex=0.1=conda_forge |
| - _openmp_mutex=4.5=2_kmp_llvm |
| - aiohttp=3.9.3=py310h2372a71_1 |
| - aiosignal=1.3.1=pyhd8ed1ab_0 |
| - ambertools=22.5=py310hd182041_0 |
| - annotated-types=0.6.0=pyhd8ed1ab_0 |
| - anyio=4.3.0=pyhd8ed1ab_0 |
| - archspec=0.2.3=pyhd8ed1ab_0 |
| - argon2-cffi=23.1.0=pyhd8ed1ab_0 |
| - argon2-cffi-bindings=21.2.0=py310h2372a71_4 |
| - arpack=3.7.0=hdefa2d7_2 |
| - arrow=1.3.0=pyhd8ed1ab_0 |
| - asttokens=2.4.1=pyhd8ed1ab_0 |
| - astunparse=1.6.3=pyhd8ed1ab_0 |
| - async-lru=2.0.4=pyhd8ed1ab_0 |
| - async-timeout=4.0.3=pyhd8ed1ab_0 |
| - attrs=23.2.0=pyh71513ae_0 |
| - babel=2.13.1=pyhd8ed1ab_0 |
| - beautifulsoup4=4.12.3=pyha770c72_0 |
| - biopandas=0.4.1=pyhd8ed1ab_1 |
| - blas=2.116=mkl |
| - blas-devel=3.9.0=16_linux64_mkl |
| - bleach=6.1.0=pyhd8ed1ab_0 |
| - blosc=1.21.5=hc2324a3_1 |
| - boltons=24.0.0=pyhd8ed1ab_0 |
| - boost=1.78.0=py310hcb52e73_5 |
| - boost-cpp=1.78.0=h2c5509c_4 |
| - brotli=1.1.0=hd590300_1 |
| - brotli-bin=1.1.0=hd590300_1 |
| - brotli-python=1.1.0=py310hc6cd4ac_1 |
| - bson=0.5.9=py_0 |
| - bzip2=1.0.8=hd590300_5 |
| - c-ares=1.28.1=hd590300_0 |
| - c-blosc2=2.14.4=hb4ffafa_1 |
| - ca-certificates=2024.8.30=hbcca054_0 |
| - cached-property=1.5.2=hd8ed1ab_1 |
| - cached_property=1.5.2=pyha770c72_1 |
| - cachetools=5.3.3=pyhd8ed1ab_0 |
| - cairo=1.18.0=h3faef2a_0 |
| - certifi=2024.8.30=pyhd8ed1ab_0 |
| - cffi=1.16.0=py310h2fee648_0 |
| - charset-normalizer=3.3.2=pyhd8ed1ab_0 |
| - colorama=0.4.6=pyhd8ed1ab_0 |
| - comm=0.2.2=pyhd8ed1ab_0 |
| - conda=24.5.0=py310h06a4308_0 |
| - conda-libmamba-solver=24.1.0=pyhd8ed1ab_0 |
| - conda-package-handling=2.2.0=pyh38be061_0 |
| - conda-package-streaming=0.9.0=pyhd8ed1ab_0 |
| - contourpy=1.2.1=py310hd41b1e2_0 |
| - cuda-cudart=12.1.105=0 |
| - cuda-cupti=12.1.105=0 |
| - cuda-libraries=12.1.0=0 |
| - cuda-nvrtc=12.1.105=0 |
| - cuda-nvtx=12.1.105=0 |
| - cuda-opencl=12.4.127=0 |
| - cuda-runtime=12.1.0=0 |
| - cudatoolkit=11.8.0=h4ba93d1_13 |
| - cycler=0.12.1=pyhd8ed1ab_0 |
| - cython=3.0.10=py310hc6cd4ac_0 |
| - debugpy=1.8.1=py310hc6cd4ac_0 |
| - decorator=5.1.1=pyhd8ed1ab_0 |
| - defusedxml=0.7.1=pyhd8ed1ab_0 |
| - distro=1.9.0=pyhd8ed1ab_0 |
| - entrypoints=0.4=pyhd8ed1ab_0 |
| - exceptiongroup=1.2.0=pyhd8ed1ab_2 |
| - executing=2.0.1=pyhd8ed1ab_0 |
| - expat=2.6.2=h59595ed_0 |
| - ffmpeg=4.3=hf484d3e_0 |
| - fftw=3.3.10=nompi_hc118613_108 |
| - filelock=3.13.4=pyhd8ed1ab_0 |
| - fmt=10.2.1=h00ab1b0_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=4.51.0=py310h2372a71_0 |
| - fqdn=1.5.1=pyhd8ed1ab_0 |
| - freetype=2.12.1=h267a509_2 |
| - frozendict=2.4.2=py310h5eee18b_0 |
| - frozenlist=1.4.1=py310h2372a71_0 |
| - fsspec=2024.3.1=pyhca7485f_0 |
| - gmp=6.3.0=h59595ed_1 |
| - gmpy2=2.1.2=py310h3ec546c_1 |
| - gnutls=3.6.13=h85f3911_1 |
| - greenlet=3.0.3=py310hc6cd4ac_0 |
| - h11=0.14.0=pyhd8ed1ab_0 |
| - h2=4.1.0=pyhd8ed1ab_0 |
| - hdf4=4.2.15=h9772cbc_5 |
| - hdf5=1.14.3=nompi_h4f84152_100 |
| - hpack=4.0.0=pyh9f0ad1d_0 |
| - httpcore=1.0.5=pyhd8ed1ab_0 |
| - httpx=0.27.0=pyhd8ed1ab_0 |
| - hyperframe=6.0.1=pyhd8ed1ab_0 |
| - icu=73.2=h59595ed_0 |
| - idna=3.6=pyhd8ed1ab_0 |
| - importlib-metadata=7.1.0=pyha770c72_0 |
| - importlib_metadata=7.1.0=hd8ed1ab_0 |
| - importlib_resources=6.4.0=pyhd8ed1ab_0 |
| - ipykernel=6.29.3=pyhd33586a_0 |
| - ipython=8.22.2=pyh707e725_0 |
| - ipywidgets=8.1.2=pyhd8ed1ab_0 |
| - isoduration=20.11.0=pyhd8ed1ab_0 |
| - jedi=0.19.1=pyhd8ed1ab_0 |
| - jinja2=3.1.3=pyhd8ed1ab_0 |
| - joblib=1.4.0=pyhd8ed1ab_0 |
| - jpeg=9e=h166bdaf_2 |
| - json5=0.9.24=pyhd8ed1ab_0 |
| - jsonpatch=1.33=pyhd8ed1ab_0 |
| - jsonpointer=2.4=py310hff52083_3 |
| - jsonschema=4.21.1=pyhd8ed1ab_0 |
| - jsonschema-specifications=2023.12.1=pyhd8ed1ab_0 |
| - jsonschema-with-format-nongpl=4.21.1=pyhd8ed1ab_0 |
| - jupyter-lsp=2.2.5=pyhd8ed1ab_0 |
| - jupyter_client=8.6.1=pyhd8ed1ab_0 |
| - jupyter_core=5.7.2=py310hff52083_0 |
| - jupyter_events=0.10.0=pyhd8ed1ab_0 |
| - jupyter_server=2.14.0=pyhd8ed1ab_0 |
| - jupyter_server_terminals=0.5.3=pyhd8ed1ab_0 |
| - jupyterlab=4.1.6=pyhd8ed1ab_0 |
| - jupyterlab_pygments=0.3.0=pyhd8ed1ab_1 |
| - jupyterlab_server=2.26.0=pyhd8ed1ab_0 |
| - jupyterlab_widgets=3.0.10=pyhd8ed1ab_0 |
| - keyutils=1.6.1=h166bdaf_0 |
| - kiwisolver=1.4.5=py310hd41b1e2_1 |
| - krb5=1.21.2=h659d440_0 |
| - lame=3.100=h166bdaf_1003 |
| - lcms2=2.12=hddcbb42_0 |
| - ld_impl_linux-64=2.40=h41732ed_0 |
| - lerc=3.0=h9c3ff4c_0 |
| - libaec=1.1.3=h59595ed_0 |
| - libarchive=3.7.2=h2aa1ff5_1 |
| - libblas=3.9.0=16_linux64_mkl |
| - libbrotlicommon=1.1.0=hd590300_1 |
| - libbrotlidec=1.1.0=hd590300_1 |
| - libbrotlienc=1.1.0=hd590300_1 |
| - libcblas=3.9.0=16_linux64_mkl |
| - libcublas=12.1.0.26=0 |
| - libcufft=11.0.2.4=0 |
| - libcufile=1.9.1.3=0 |
| - libcurand=10.3.5.147=0 |
| - libcurl=8.7.1=hca28451_0 |
| - libcusolver=11.4.4.55=0 |
| - libcusparse=12.0.2.55=0 |
| - libdeflate=1.10=h7f98852_0 |
| - libedit=3.1.20191231=he28a2e2_2 |
| - libev=4.33=hd590300_2 |
| - libexpat=2.6.2=h59595ed_0 |
| - libffi=3.4.2=h7f98852_5 |
| - libgcc=14.2.0=h77fa898_1 |
| - libgcc-ng=14.2.0=h69a702a_1 |
| - libgfortran-ng=13.2.0=h69a702a_5 |
| - libgfortran5=13.2.0=ha4646dd_5 |
| - libglib=2.80.0=hf2295e7_4 |
| - libgomp=14.2.0=h77fa898_1 |
| - libhwloc=2.9.3=default_h554bfaf_1009 |
| - libiconv=1.17=hd590300_2 |
| - libjpeg-turbo=2.0.0=h9bf148f_0 |
| - liblapack=3.9.0=16_linux64_mkl |
| - liblapacke=3.9.0=16_linux64_mkl |
| - libmamba=1.5.8=had39da4_0 |
| - libmambapy=1.5.8=py310h39ff949_0 |
| - libnetcdf=4.9.2=nompi_h9612171_113 |
| - libnghttp2=1.58.0=h47da74e_1 |
| - libnpp=12.0.2.50=0 |
| - libnsl=2.0.1=hd590300_0 |
| - libnvjitlink=12.1.105=0 |
| - libnvjpeg=12.1.1.14=0 |
| - libpng=1.6.43=h2797004_0 |
| - libsodium=1.0.18=h36c2ea0_1 |
| - libsolv=0.7.28=hfc55251_2 |
| - libsqlite=3.45.2=h2797004_0 |
| - libssh2=1.11.0=h0841786_0 |
| - libstdcxx-ng=13.2.0=h7e041cc_5 |
| - libtiff=4.3.0=h0fcbabc_4 |
| - libuuid=2.38.1=h0b41bf4_0 |
| - libwebp-base=1.3.2=hd590300_1 |
| - libxcb=1.15=h0b41bf4_0 |
| - libxcrypt=4.4.36=hd590300_1 |
| - libxml2=2.12.6=h232c23b_1 |
| - libxslt=1.1.39=h76b75d6_0 |
| - libzip=1.10.1=h2629f0a_3 |
| - libzlib=1.2.13=hd590300_5 |
| - lightning-utilities=0.11.2=pyhd8ed1ab_0 |
| - llvm-openmp=15.0.7=h0cdce71_0 |
| - loguru=0.7.2=py310hff52083_2 |
| - lxml=5.1.0=py310hcfd0673_0 |
| - lz4-c=1.9.4=hcb278e6_0 |
| - lzo=2.10=h516909a_1000 |
| - mamba=1.5.8=py310h51d5547_0 |
| - markupsafe=2.1.5=py310h2372a71_0 |
| - matplotlib-base=3.8.4=py310h62c0568_0 |
| - matplotlib-inline=0.1.6=pyhd8ed1ab_0 |
| - mda-xdrlib=0.2.0=pyhd8ed1ab_0 |
| - mdtraj=1.9.9=py310h523e8d7_1 |
| - menuinst=2.0.2=py310hff52083_0 |
| - mistune=3.0.2=pyhd8ed1ab_0 |
| - mkl=2022.1.0=h84fe81f_915 |
| - mkl-devel=2022.1.0=ha770c72_916 |
| - mkl-include=2022.1.0=h84fe81f_915 |
| - mpc=1.3.1=hfe3b2da_0 |
| - mpfr=4.2.1=h9458935_1 |
| - mpmath=1.3.0=pyhd8ed1ab_0 |
| - multidict=6.0.5=py310h2372a71_0 |
| - munkres=1.1.4=pyh9f0ad1d_0 |
| - nbclient=0.10.0=pyhd8ed1ab_0 |
| - nbconvert-core=7.16.3=pyhd8ed1ab_1 |
| - nbformat=5.10.4=pyhd8ed1ab_0 |
| - ncurses=6.4.20240210=h59595ed_0 |
| - nest-asyncio=1.6.0=pyhd8ed1ab_0 |
| - netcdf-fortran=4.6.1=nompi_hacb5139_103 |
| - nettle=3.6=he412f7d_0 |
| - networkx=3.2=pyhd8ed1ab_0 |
| - notebook=7.1.2=pyhd8ed1ab_0 |
| - notebook-shim=0.2.4=pyhd8ed1ab_0 |
| - ocl-icd=2.3.2=hd590300_1 |
| - ocl-icd-system=1.0.0=1 |
| - olefile=0.47=pyhd8ed1ab_0 |
| - openbabel=3.1.1=py310hbff9852_9 |
| - openff-amber-ff-ports=0.0.4=pyhca7485f_0 |
| - openff-forcefields=2024.03.0=pyhca7485f_0 |
| - openff-interchange=0.3.25=pyhd8ed1ab_1 |
| - openff-interchange-base=0.3.25=pyhd8ed1ab_1 |
| - openff-models=0.1.2=pyhca7485f_0 |
| - openff-toolkit=0.15.2=pyhd8ed1ab_0 |
| - openff-toolkit-base=0.15.2=pyhd8ed1ab_0 |
| - openff-units=0.2.2=pyhca7485f_0 |
| - openff-utilities=0.1.12=pyhd8ed1ab_0 |
| - openh264=2.1.1=h780b84a_0 |
| - openjpeg=2.5.0=h7d73246_0 |
| - openmm=8.1.1=py310h43b6314_1 |
| - openmmforcefields=0.12.0=pyhd8ed1ab_0 |
| - openssl=3.4.0=hb9d3cd8_0 |
| - overrides=7.7.0=pyhd8ed1ab_0 |
| - packaging=24.0=pyhd8ed1ab_0 |
| - packmol=20.010=h86c2bf4_0 |
| - pandas=2.1.2=py310hcc13569_0 |
| - pandocfilters=1.5.0=pyhd8ed1ab_0 |
| - panedr=0.8.0=pyhd8ed1ab_0 |
| - parmed=4.2.2=py310hc6cd4ac_1 |
| - parso=0.8.4=pyhd8ed1ab_0 |
| - pcre2=10.43=hcad00b1_0 |
| - pdbfixer=1.9=pyh1a96a4e_0 |
| - perl=5.32.1=7_hd590300_perl5 |
| - pexpect=4.9.0=pyhd8ed1ab_0 |
| - pickleshare=0.7.5=py_1003 |
| - pillow=8.4.0=py310h07f4688_0 |
| - pint=0.23=pyhd8ed1ab_0 |
| - pip=24.0=pyhd8ed1ab_0 |
| - pixman=0.43.2=h59595ed_0 |
| - pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1 |
| - platformdirs=4.2.0=pyhd8ed1ab_0 |
| - pluggy=1.4.0=pyhd8ed1ab_0 |
| - plyfile=1.0.1=pyhd8ed1ab_0 |
| - prody=2.4.0=py310heca2aa9_0 |
| - prometheus_client=0.20.0=pyhd8ed1ab_0 |
| - prompt-toolkit=3.0.42=pyha770c72_0 |
| - psutil=5.9.8=py310h2372a71_0 |
| - pthread-stubs=0.4=h36c2ea0_1001 |
| - ptyprocess=0.7.0=pyhd3deb0d_0 |
| - pure_eval=0.2.2=pyhd8ed1ab_0 |
| - py-cpuinfo=9.0.0=pyhd8ed1ab_0 |
| - pybind11-abi=4=hd8ed1ab_3 |
| - pycairo=1.26.0=py310hda9f760_0 |
| - pycosat=0.6.6=py310h2372a71_0 |
| - pycparser=2.22=pyhd8ed1ab_0 |
| - pydantic=2.7.0=pyhd8ed1ab_0 |
| - pydantic-core=2.18.1=py310hcb5633a_0 |
| - pyedr=0.8.0=pyhd8ed1ab_0 |
| - pyg=2.5.2=py310_torch_2.2.0_cu121 |
| - pygments=2.17.2=pyhd8ed1ab_0 |
| - pyparsing=3.1.2=pyhd8ed1ab_0 |
| - pysocks=1.7.1=pyha2e5f31_6 |
| - pytables=3.9.2=py310hd76cd5d_2 |
| - python=3.10.0=h543edf9_3_cpython |
| - python-constraint=1.4.0=py_0 |
| - python-dateutil=2.9.0=pyhd8ed1ab_0 |
| - python-fastjsonschema=2.19.1=pyhd8ed1ab_0 |
| - python-json-logger=2.0.7=pyhd8ed1ab_0 |
| - python-tzdata=2024.1=pyhd8ed1ab_0 |
| - python_abi=3.10=4_cp310 |
| - pytorch=2.2.2=py3.10_cuda12.1_cudnn8.9.2_0 |
| - pytorch-cuda=12.1=ha16c6d3_5 |
| - pytorch-mutex=1.0=cuda |
| - pytz=2024.1=pyhd8ed1ab_0 |
| - pyyaml=6.0.1=py310h2372a71_1 |
| - pyzmq=25.1.2=py310h795f18f_0 |
| - readline=8.2=h8228510_1 |
| - reduce=3.24=0 |
| - referencing=0.34.0=pyhd8ed1ab_0 |
| - reportlab=3.5.68=py310h94fcab3_1 |
| - reproc=14.2.4.post0=hd590300_1 |
| - reproc-cpp=14.2.4.post0=h59595ed_1 |
| - requests=2.31.0=pyhd8ed1ab_0 |
| - rfc3339-validator=0.1.4=pyhd8ed1ab_0 |
| - rfc3986-validator=0.1.1=pyh9f0ad1d_0 |
| - rpds-py=0.18.0=py310hcb5633a_0 |
| - ruamel.yaml=0.18.6=py310h2372a71_0 |
| - ruamel.yaml.clib=0.2.8=py310h2372a71_0 |
| - scipy=1.8.1=py310hdfbd76f_2 |
| - send2trash=1.8.3=pyh0d859eb_0 |
| - setuptools=69.2.0=pyhd8ed1ab_0 |
| - six=1.16.0=pyh6c4a22f_0 |
| - smirnoff99frosst=1.1.0=pyh44b312d_0 |
| - snappy=1.2.0=hdb0a2a9_1 |
| - sniffio=1.3.1=pyhd8ed1ab_0 |
| - soupsieve=2.5=pyhd8ed1ab_1 |
| - sqlalchemy=2.0.29=py310h2372a71_0 |
| - sqlite=3.45.2=h2c6b66d_0 |
| - stack_data=0.6.2=pyhd8ed1ab_0 |
| - sympy=1.12=pypyh9d50eac_103 |
| - tbb=2021.11.0=h00ab1b0_1 |
| - terminado=0.18.1=pyh0d859eb_0 |
| - threadpoolctl=3.4.0=pyhc1e730c_0 |
| - tinycss2=1.2.1=pyhd8ed1ab_0 |
| - tinydb=4.8.0=pyhd8ed1ab_0 |
| - tk=8.6.13=noxft_h4845f30_101 |
| - tomli=2.0.1=pyhd8ed1ab_0 |
| - torch-ema=0.3=pyhd8ed1ab_0 |
| - torchaudio=2.2.2=py310_cu121 |
| - torchmetrics=1.2.1=pyhd8ed1ab_0 |
| - torchtriton=2.2.0=py310 |
| - torchvision=0.17.2=py310_cu121 |
| - tornado=6.4=py310h2372a71_0 |
| - tqdm=4.66.2=pyhd8ed1ab_0 |
| - traitlets=5.14.2=pyhd8ed1ab_0 |
| - truststore=0.8.0=pyhd8ed1ab_0 |
| - types-python-dateutil=2.9.0.20240316=pyhd8ed1ab_0 |
| - typing-extensions=4.11.0=hd8ed1ab_0 |
| - typing_extensions=4.11.0=pyha770c72_0 |
| - typing_utils=0.1.0=pyhd8ed1ab_0 |
| - tzdata=2024a=h0c530f3_0 |
| - unicodedata2=15.1.0=py310h2372a71_0 |
| - uri-template=1.3.0=pyhd8ed1ab_0 |
| - urllib3=2.2.1=pyhd8ed1ab_0 |
| - validators=0.28.0=pyhd8ed1ab_0 |
| - wcwidth=0.2.13=pyhd8ed1ab_0 |
| - webcolors=1.13=pyhd8ed1ab_0 |
| - webencodings=0.5.1=pyhd8ed1ab_2 |
| - websocket-client=1.7.0=pyhd8ed1ab_0 |
| - wheel=0.43.0=pyhd8ed1ab_1 |
| - widgetsnbextension=4.0.10=pyhd8ed1ab_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=1.8.9=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-libxt=1.3.0=hd590300_1 |
| - xorg-renderproto=0.11.1=h7f98852_1002 |
| - xorg-xextproto=7.3.0=h0b41bf4_1003 |
| - xorg-xproto=7.0.31=h7f98852_1007 |
| - xz=5.2.6=h166bdaf_0 |
| - yaml=0.2.5=h7f98852_2 |
| - yaml-cpp=0.8.0=h59595ed_0 |
| - yarl=1.9.4=py310h2372a71_0 |
| - zeromq=4.3.5=h59595ed_1 |
| - zipp=3.17.0=pyhd8ed1ab_0 |
| - zlib=1.2.13=hd590300_5 |
| - zlib-ng=2.0.7=h0b41bf4_0 |
| - zstandard=0.22.0=py310h1275a96_0 |
| - zstd=1.5.5=hfc55251_0 |
| - pip: |
| - accelerate==0.15.0 |
| - amberlite==22.0 |
| - amberutils==21.0 |
| - appdirs==1.4.4 |
| - biopython==1.79 |
| - click==8.1.7 |
| - dimorphite-dl==1.3.2 |
| - docker-pycreds==0.4.0 |
| - e3nn==0.5.1 |
| - et-xmlfile==1.1.0 |
| - fair-esm==2.0.1 |
| - fasteners==0.19 |
| - gitdb==4.0.11 |
| - gitpython==3.1.43 |
| - griddataformats==1.0.2 |
| - gsd==3.2.1 |
| - huggingface-hub==0.17.3 |
| - jupyter==1.0.0 |
| - jupyter-console==6.6.3 |
| - mdanalysis==2.4.0 |
| - mmpbsa-py==16.0 |
| - mmtf-python==1.1.3 |
| - mrcfile==1.5.0 |
| - msgpack==1.0.8 |
| - numexpr==2.10.0 |
| - numpy==1.24.4 |
| - openpyxl==3.1.3 |
| - opt-einsum==3.3.0 |
| - opt-einsum-fx==0.1.4 |
| - packmol-memgen==1.2.3rc0 |
| - pdb4amber==22.0 |
| - posebusters==0.2.13 |
| - prefetch-generator==1.0.3 |
| - protobuf==4.25.3 |
| - pyg-lib==0.4.0+pt22cu121 |
| - pymesh==1.0.2 |
| - pymesh2==0.3.1 |
| - pympler==1.0.1 |
| - pytraj==2.0.6 |
| - qtconsole==5.5.2 |
| - qtpy==2.4.1 |
| - rdkit==2023.3.1 |
| - rdkit-pypi==2022.9.5 |
| - regex==2023.12.25 |
| - sander==22.0 |
| - scikit-learn==1.3.2 |
| - sentry-sdk==1.45.0 |
| - setproctitle==1.3.3 |
| - smmap==5.0.1 |
| - spyrmsd==0.7.0 |
| - tokenizers==0.13.3 |
| - torch-cluster==1.6.3+pt22cu121 |
| - torch-scatter==2.1.2+pt22cu121 |
| - torch-sparse==0.6.18+pt22cu121 |
| - torch-spline-conv==1.2.2+pt22cu121 |
| - transformers==4.29.2 |
| - wandb==0.16.1 |
|
|
