| # 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 | |