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bioconfpred.yml
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name: bioconfpred
channels:
- rdkit
- openbabel
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- _py-xgboost-mutex=2.0=cpu_0
- anyio=3.5.0=py37h06a4308_0
- argon2-cffi=21.3.0=pyhd3eb1b0_0
- argon2-cffi-bindings=21.2.0=py37h7f8727e_0
- attrs=21.4.0=pyhd3eb1b0_0
- babel=2.9.1=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- beautifulsoup4=4.11.1=py37h06a4308_0
- blas=1.0=mkl
- bleach=4.1.0=pyhd3eb1b0_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotlipy=0.7.0=py37h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2022.12.7=ha878542_0
- cairo=1.16.0=h19f5f5c_2
- certifi=2022.12.7=pyhd8ed1ab_0
- cffi=1.15.1=py37h74dc2b5_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- cryptography=38.0.1=py37h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=7.85.0=h5eee18b_0
- cycler=0.11.0=pyhd3eb1b0_0
- dbus=1.13.18=hb2f20db_0
- debugpy=1.5.1=py37h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- defusedxml=0.7.1=pyhd3eb1b0_0
- e3fp=1.2.4=pyh2624bad_0
- entrypoints=0.4=py37h06a4308_0
- expat=2.4.9=h6a678d5_0
- ffmpeg=4.2.2=h20bf706_0
- fftw=3.3.9=h27cfd23_1
- fontconfig=2.13.1=hef1e5e3_1
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.12.1=h4a9f257_0
- giflib=5.2.1=h7b6447c_0
- glew=2.1.0=h295c915_3
- glib=2.69.1=h4ff587b_1
- glm=0.9.9.4=hc9558a2_0
- gmp=6.2.1=h295c915_3
- gmpy2=2.1.2=py37heeb90bb_0
- gnutls=3.6.15=he1e5248_0
- gst-plugins-base=1.14.0=h8213a91_2
- gstreamer=1.14.0=h28cd5cc_2
- hdf4=4.2.13=h3ca952b_2
- hdf5=1.10.6=nompi_h7c3c948_1111
- icu=58.2=he6710b0_3
- idna=3.4=py37h06a4308_0
- ignite=0.4.9=py_0
- importlib-metadata=4.11.3=py37h06a4308_0
- importlib_metadata=4.11.3=hd3eb1b0_0
- importlib_resources=5.2.0=pyhd3eb1b0_1
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.15.2=py37h06a4308_0
- ipython=7.31.1=py37h06a4308_1
- ipython_genutils=0.2.0=pyhd3eb1b0_1
- ipywidgets=7.7.1=pyhd8ed1ab_0
- jedi=0.18.1=py37h06a4308_1
- jinja2=3.1.2=py37h06a4308_0
- joblib=1.1.1=py37h06a4308_0
- jpeg=9e=h7f8727e_0
- json5=0.9.6=pyhd3eb1b0_0
- jsonschema=4.16.0=py37h06a4308_0
- jupyter_client=7.3.5=py37h06a4308_0
- jupyter_core=4.11.1=py37h06a4308_0
- jupyter_server=1.18.1=py37h06a4308_0
- jupyterlab=3.4.3=pyhd8ed1ab_0
- jupyterlab_pygments=0.1.2=py_0
- jupyterlab_server=2.15.2=py37h06a4308_0
- jupyterlab_widgets=1.0.0=pyhd3eb1b0_1
- kiwisolver=1.4.2=py37h295c915_0
- krb5=1.19.2=hac12032_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libboost=1.73.0=h28710b8_12
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libclang=10.0.1=default_hb85057a_2
- libcurl=7.85.0=h91b91d3_0
- libdeflate=1.8=h7f8727e_5
- libedit=3.1.20210910=h7f8727e_0
- libev=4.33=h7f8727e_1
- libevent=2.1.12=h8f2d780_0
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libglu=9.0.0=hf484d3e_1
- libgomp=11.2.0=h1234567_1
- libidn2=2.3.2=h7f8727e_0
- libllvm10=10.0.1=hbcb73fb_5
- libnetcdf=4.7.4=nompi_h56d31a8_107
- libnghttp2=1.46.0=hce63b2e_0
- libopus=1.3.1=h7b6447c_0
- libpng=1.6.37=hbc83047_0
- libpq=12.9=h16c4e8d_3
- libsodium=1.0.18=h7b6447c_0
- libssh2=1.10.0=h8f2d780_0
- libstdcxx-ng=11.2.0=h1234567_1
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.4.0=hecacb30_1
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.0.3=h7f8727e_2
- libuv=1.40.0=h7b6447c_0
- libvpx=1.7.0=h439df22_0
- libwebp=1.2.4=h11a3e52_0
- libwebp-base=1.2.4=h5eee18b_0
- libxcb=1.15=h7f8727e_0
- libxgboost=1.5.0=h6a678d5_2
- libxkbcommon=1.0.1=hfa300c1_0
- libxml2=2.9.14=h74e7548_0
- libxslt=1.1.35=h4e12654_0
- lxml=4.9.1=py37h1edc446_0
- lz4-c=1.9.3=h295c915_1
- markupsafe=2.1.1=py37h7f8727e_0
- matplotlib=3.5.3=py37h89c1867_2
- matplotlib-base=3.5.3=py37hf590b9c_0
- matplotlib-inline=0.1.6=py37h06a4308_0
- mistune=0.8.4=py37h14c3975_1001
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py37h7f8727e_0
- mkl_fft=1.3.1=py37hd3c417c_0
- mkl_random=1.2.2=py37h51133e4_0
- mmh3=3.0.0=py37h295c915_0
- molvs=0.1.1=py_0
- mpc=1.1.0=h10f8cd9_1
- mpfr=4.0.2=hb69a4c5_1
- mpmath=1.2.1=py37h06a4308_0
- munkres=1.1.4=py_0
- nbclassic=0.3.5=pyhd3eb1b0_0
- nbclient=0.5.13=py37h06a4308_0
- nbconvert=6.4.4=py37h06a4308_0
- nbformat=5.5.0=py37h06a4308_0
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.5=py37h06a4308_0
- nettle=3.7.3=hbbd107a_1
- nglview=3.0.3=pyh8a188c0_0
- notebook=6.4.12=py37h06a4308_0
- nspr=4.33=h295c915_0
- nss=3.74=h0370c37_0
- numpy=1.21.5=py37h6c91a56_3
- numpy-base=1.21.5=py37ha15fc14_3
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- olefile=0.46=py37_0
- openbabel=2.4.1=py37_6
- openh264=2.1.1=h4ff587b_0
- openmm=7.6.0=py37h480e656_0
- openssl=1.1.1t=h7f8727e_0
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.2.5=py37h295c915_0
- pandocfilters=1.5.0=pyhd3eb1b0_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h295c915_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=8.4.0=py37h5aabda8_0
- pip=22.2.2=py37h06a4308_0
- pixman=0.40.0=h7f8727e_1
- pkgutil-resolve-name=1.3.10=py37h06a4308_0
- ply=3.11=py37_0
- pmw=2.0.1=py37h89c1867_1004
- prometheus_client=0.14.1=py37h06a4308_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- ptyprocess=0.7.0=pyhd3eb1b0_2
- py-boost=1.73.0=py37h51133e4_12
- py-xgboost=1.5.0=py37h06a4308_2
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pymol-open-source=2.5.0=py37h84945d2_4
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=py37h06a4308_0
- pyqt=5.15.7=py37h6a678d5_1
- pyqt5-sip=12.11.0=py37h6a678d5_1
- pyrsistent=0.18.0=py37heee7806_0
- pysocks=1.7.1=py37_1
- python=3.7.10=h12debd9_4
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-fastjsonschema=2.16.2=py37h06a4308_0
- python_abi=3.7=2_cp37m
- pytorch=1.11.0=py3.7_cuda11.3_cudnn8.2.0_0
- pytorch-mutex=1.0=cuda
- pytz=2022.1=py37h06a4308_0
- pyzmq=23.2.0=py37h6a678d5_0
- qt-main=5.15.2=h327a75a_7
- qt-webengine=5.15.9=hd2b0992_4
- qtwebkit=5.212=h4eab89a_4
- rdkit=2020.09.1.0=py37hd50e099_1
- readline=8.2=h5eee18b_0
- requests=2.28.1=py37h06a4308_0
- scikit-learn=0.24.2=py37ha9443f7_0
- scipy=1.7.3=py37hc147768_0
- sdaxen_python_utilities=0.1.5=pyhd8ed1ab_0
- seaborn=0.12.0=py37h06a4308_0
- send2trash=1.8.0=pyhd3eb1b0_1
- setuptools=65.5.0=py37h06a4308_0
- sip=6.6.2=py37h6a678d5_0
- six=1.16.0=pyhd3eb1b0_1
- smart_open=5.2.1=py37h06a4308_0
- sniffio=1.2.0=py37h06a4308_1
- soupsieve=2.3.2.post1=py37h06a4308_0
- sqlite=3.39.3=h5082296_0
- sympy=1.10.1=py37h06a4308_0
- terminado=0.13.1=py37h06a4308_0
- testpath=0.6.0=py37h06a4308_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- toml=0.10.2=pyhd3eb1b0_0
- torchaudio=0.11.0=py37_cu113
- torchvision=0.12.0=py37_cu113
- tornado=6.2=py37h5eee18b_0
- traitlets=5.1.1=pyhd3eb1b0_0
- typing-extensions=4.3.0=py37h06a4308_0
- typing_extensions=4.3.0=py37h06a4308_0
- urllib3=1.26.12=py37h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- webencodings=0.5.1=py37_1
- websocket-client=0.58.0=py37h06a4308_4
- wheel=0.37.1=pyhd3eb1b0_0
- widgetsnbextension=3.6.1=pyha770c72_0
- x264=1!157.20191217=h7b6447c_0
- xgboost=1.5.0=py37h06a4308_2
- xz=5.2.6=h5eee18b_0
- zeromq=4.3.4=h2531618_0
- zipp=3.8.0=py37h06a4308_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.2=ha4553b6_0
- pip:
- absl-py==1.1.0
- aiohttp==3.8.1
- aiosignal==1.2.0
- antlr4-python3-runtime==4.9.3
- ase==3.22.1
- async-timeout==4.0.2
- asynctest==0.13.0
- biopython==1.79
- cachetools==5.2.0
- captum==0.2.0
- chardet==5.0.0
- cilog==1.2.3
- click==8.0.4
- cloudpickle==2.2.0
- cython==0.29.32
- distlib==0.3.5
- dive-into-graphs==1.0.0
- docker==5.0.3
- et-xmlfile==1.1.0
- filelock==3.8.0
- fortranformat==1.2.1
- frozenlist==1.3.0
- fsspec==2022.5.0
- funcsigs==1.0.2
- future==0.18.2
- futures==3.0.5
- google-auth==2.9.0
- google-auth-oauthlib==0.4.6
- grpcio==1.43.0
- h5py==3.7.0
- hdbscan==0.8.28
- hydra-core==1.3.1
- imageio==2.22.0
- llvmlite==0.39.1
- markdown==3.3.7
- mdtcollections==0.8.1
- moldesign==0.8.0rc10
- msgpack==1.0.4
- multidict==6.0.2
- mypy-extensions==0.4.3
- nbmolviz==0.7.0
- networkx==2.6.3
- numba==0.56.4
- oauthlib==3.2.0
- omegaconf==2.3.0
- openpyxl==3.0.10
- parmed==3.4.3
- pint==0.18
- platformdirs==2.5.2
- protobuf==3.19.4
- psutil==5.9.1
- py3dmol==1.8.0
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pyccc==0.10.5
- pydeprecate==0.3.2
- pypdb==2.2
- pyscf==1.7.6.post1
- pytorch-lightning==1.6.4
- pywavelets==1.3.0
- pyyaml==6.0
- ray==1.13.0
- rdkit-pypi==2022.9.3
- requests-oauthlib==1.3.1
- rsa==4.8
- schnetpack==0.3
- scikit-image==0.19.3
- shap==0.41.0
- sklearn==0.0
- slicer==0.0.7
- sortedcontainers==2.4.0
- tabulate==0.8.10
- tblib==1.7.0
- tensorboard==2.9.1
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.1
- tensorboardx==2.5.1
- tifffile==2021.11.2
- torch-cluster==1.6.0
- torch-geometric==2.1.0
- torch-scatter==2.0.9
- torch-sparse==0.6.13
- torchmetrics==0.9.1
- tqdm
- typed-argument-parser==1.7.2
- typing-inspect==0.8.0
- virtualenv==20.16.3
- webcolors==1.12
- werkzeug==2.1.2
- xmltodict==0.12.0
- yarl==1.7.2
prefix: /home/bb596/anaconda3/envs/bioconfpred