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environment.yml
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environment.yml
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name: notebook
channels:
- conda-forge
- defaults
dependencies:
#- _libgcc_mutex=0.1=conda_forge
#- _openmp_mutex=4.5=2_gnu
#- alembic=1.9.1=pyhd8ed1ab_0
#- alsa-lib=1.2.8=h166bdaf_0
#- anyio=3.6.2=pyhd8ed1ab_0
#- argon2-cffi=21.3.0=pyhd8ed1ab_0
#- argon2-cffi-bindings=21.2.0=py38h0a891b7_3
#- asttokens=2.2.1=pyhd8ed1ab_0
#- async_generator=1.10=py_0
#- attr=2.5.1=h166bdaf_1
#- attrs=22.2.0=pyh71513ae_0
- babel=2.11.0=pyhd8ed1ab_0
#- backcall=0.2.0=pyh9f0ad1d_0
#- backports=1.0=pyhd8ed1ab_3
#- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
#- beautifulsoup4=4.11.2=pyha770c72_0
- biopython=1.81=py38h1de0b5d_0
- bleach=6.0.0=pyhd8ed1ab_0
#- blinker=1.5=pyhd8ed1ab_0
#- boost=1.78.0=py38h4e30db6_4
#- boost-cpp=1.78.0=h75c5d50_1
#- brotli=1.0.9=h166bdaf_8
#- brotli-bin=1.0.9=h166bdaf_8
#- brotlipy=0.7.0=py38h0a891b7_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.12.7=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
#- cached_property=1.5.2=pyha770c72_1
#- cairo=1.16.0=ha61ee94_1014
#- certifi=2022.12.7=pyhd8ed1ab_0
#- certipy=0.1.3=py_0
#- cffi=1.15.1=py38h4a40e3a_3
- cftime=1.6.2=py38h26c90d9_1
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.1.2=pyhd8ed1ab_0
- contourpy=1.0.7=py38hfbd4bf9_0
#- cryptography=39.0.2=py38h3d167d9_0
#- cudatoolkit=11.8.0=h37601d7_11
#- curl=7.88.1=hdc1c0ab_0
#- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.6.6=py38h8dc9893_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=h27087fc_0
- fasteners=0.17.3=pyhd8ed1ab_0
#- fftw=3.3.10=nompi_hf0379b8_106
#- flit-core=3.8.0=pyhd8ed1ab_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=hab24e00_0
#- fontconfig=2.14.2=h14ed4e7_0
#- fonts-conda-ecosystem=1=0
#- fonts-conda-forge=1=0
#- fonttools=4.38.0=py38h0a891b7_1
#- freetype=2.12.1=hca18f0e_1
#- gettext=0.21.1=h27087fc_0
#- glew=2.1.0=h9c3ff4c_2
- glib=2.74.1=h6239696_1
- glib-tools=2.74.1=h6239696_1
- glm=0.9.9.4=h924138e_2
- graphite2=1.3.13=h58526e2_1001
- greenlet=2.0.2=py38h8dc9893_0
- griddataformats=1.0.1=pyhd8ed1ab_0
- gsd=2.8.0=py38h7e4f40d_0
- gst-plugins-base=1.22.0=h4243ec0_0
#- gstreamer=1.22.0=h25f0c4b_0
#- gstreamer-orc=0.4.33=h166bdaf_0
#- h5py=3.8.0=nompi_py38hd5fa8ee_100
- harfbuzz=6.0.0=h8e241bc_0
#- hdf4=4.2.15=h9772cbc_5
#- hdf5=1.12.2=nompi_h4df4325_101
#- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- importlib-metadata=6.0.0=pyha770c72_0
- importlib-resources=5.12.0=pyhd8ed1ab_0
- importlib_metadata=6.0.0=hd8ed1ab_0
- importlib_resources=5.12.0=pyhd8ed1ab_0
- ipykernel=6.21.1=pyh210e3f2_0
- ipython=8.9.0=pyh41d4057_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=8.0.2=pyhd8ed1ab_1
- jack=1.9.22=h11f4161_0
- jedi=0.18.2=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h0b41bf4_3
- json5=0.9.5=pyh9f0ad1d_0
- jsonschema=4.17.3=pyhd8ed1ab_0
- jupyter-offlinenotebook=0.2.2=pyh1d7be83_0
- jupyter-resource-usage=0.7.0=pyhd8ed1ab_0
- jupyter_client=8.0.2=pyhd8ed1ab_0
- jupyter_core=5.2.0=py38h578d9bd_0
- jupyter_server=1.23.5=pyhd8ed1ab_0
- jupyter_telemetry=0.1.0=pyhd8ed1ab_1
- jupyterhub-base=3.1.1=pyh2a2186d_0
- jupyterhub-singleuser=3.1.1=pyh2a2186d_0
- jupyterlab=3.4.8=pyhd8ed1ab_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_server=2.19.0=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.5=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
#- kiwisolver=1.4.4=py38h43d8883_1
#- krb5=1.20.1=h81ceb04_0
#- lame=3.100=h166bdaf_1003
#- lcms2=2.14=hfd0df8a_1
#- ld_impl_linux-64=2.40=h41732ed_0
#- lerc=4.0.0=h27087fc_0
#- libaec=1.0.6=hcb278e6_1
#- libblas=3.9.0=16_linux64_openblas
#- libbrotlicommon=1.0.9=h166bdaf_8
#- libbrotlidec=1.0.9=h166bdaf_8
#- libbrotlienc=1.0.9=h166bdaf_8
- libcap=2.66=ha37c62d_0
- libcblas=3.9.0=16_linux64_openblas
- libclang=15.0.7=default_had23c3d_1
- libclang13=15.0.7=default_h3e3d535_1
- libcups=2.3.3=h36d4200_3
- libcurl=7.88.1=hdc1c0ab_0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
#- libevent=2.1.10=h28343ad_4
#- libffi=3.4.2=h7f98852_5
#- libflac=1.4.2=h27087fc_0
#- libgcc-ng=12.2.0=h65d4601_19
#- libgcrypt=1.10.1=h166bdaf_0
#- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libglib=2.74.1=h606061b_1
- libglu=9.0.0=he1b5a44_1001
- libgomp=12.2.0=h65d4601_19
- libgpg-error=1.46=h620e276_0
- libiconv=1.17=h166bdaf_0
#- liblapack=3.9.0=16_linux64_openblas
#- libllvm15=15.0.7=hadd5161_0
#- libnetcdf=4.9.1=nompi_h34a3ff0_101
#- libnghttp2=1.52.0=h61bc06f_0
#- libnsl=2.0.0=h7f98852_0
#- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.21=pthreads_h78a6416_3
- libopus=1.3.1=h7f98852_1
- libpng=1.6.39=h753d276_0
- libpq=15.2=hb675445_0
- libsndfile=1.2.0=hb75c966_0
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.40.0=h753d276_0
- libssh2=1.10.0=hf14f497_3
#- libstdcxx-ng=12.2.0=h46fd767_19
#- libsystemd0=252=h2a991cd_0
#- libtiff=4.5.0=h6adf6a1_2
#- libtool=2.4.7=h27087fc_0
#- libudev1=253=h0b41bf4_0
- libuuid=2.32.1=h7f98852_1000
- libuv=1.44.2=h166bdaf_0
#- libvorbis=1.3.7=h9c3ff4c_0
#- libwebp-base=1.2.4=h166bdaf_0
#- libxcb=1.13=h7f98852_1004
#- libxkbcommon=1.5.0=h79f4944_0
#- libxml2=2.10.3=h7463322_0
#- libzip=1.9.2=hc929e4a_1
- libzlib=1.2.13=h166bdaf_4
- lz4-c=1.9.4=hcb278e6_0
- mako=1.2.4=pyhd8ed1ab_0
#- markupsafe=2.1.2=py38h1de0b5d_0
#- matplotlib-base=3.7.0=py38hd6c3c57_0
#- matplotlib-inline=0.1.6=pyhd8ed1ab_0
#- mdanalysis=2.4.2=py38hbea5b78_0
#- mistune=2.0.4=pyhd8ed1ab_0
#- mmtf-python=1.1.3=pyhd8ed1ab_0
- mpg123=1.31.2=hcb278e6_0
- mrcfile=1.4.3=pyhd8ed1ab_0
- msgpack-python=1.0.4=py38h43d8883_1
- munkres=1.1.4=pyh9f0ad1d_0
- mysql-common=8.0.32=ha901b37_0
- mysql-libs=8.0.32=hd7da12d_0
- nbclassic=0.5.1=pyhd8ed1ab_0
- nbclient=0.7.2=pyhd8ed1ab_0
- nbconvert=7.2.9=pyhd8ed1ab_0
#- nbconvert-core=7.2.9=pyhd8ed1ab_0
#- nbconvert-pandoc=7.2.9=pyhd8ed1ab_0
#- nbformat=5.7.3=pyhd8ed1ab_0
#- ncurses=6.3=h27087fc_1
#- nest-asyncio=1.5.6=pyhd8ed1ab_0
#- netcdf4=1.6.2=nompi_py38h08fe49f_101
- networkx=3.0=pyhd8ed1ab_0
#- nodejs=18.12.1=h8839609_0
- notebook=6.4.12=pyha770c72_0
- notebook-shim=0.2.2=pyhd8ed1ab_0
- nspr=4.35=h27087fc_0
- nss=3.88=he45b914_0
- nteract_on_jupyter=2.1.3=py_0
- numpy=1.24.2=py38h10c12cc_0
- oauthlib=3.2.2=pyhd8ed1ab_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openbabel=3.1.1=py38h3c5e4c7_5
- openjpeg=2.5.0=hfec8fc6_2
- openmm=8.0.0=py38he9472fe_0
- openssl=3.0.8=h0b41bf4_0
- packaging=23.0=pyhd8ed1ab_0
- pamela=1.0.0=py_0
- pandas=1.5.3=py38hdc8b05c_0
- pandoc=2.19.2=h32600fe_1
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- patsy=0.5.3=pyhd8ed1ab_0
- pbr=5.11.1=pyhd8ed1ab_0
- pcre2=10.40=hc3806b6_0
- pdbfixer=1.8.1=pyh6c4a22f_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py38hde6dc18_1
- pip=23.0.1=pyhd8ed1ab_0
#- pixman=0.40.0=h36c2ea0_0
#- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
#- platformdirs=3.0.0=pyhd8ed1ab_0
#- ply=3.11=py_1
#- pmw=2.0.1=py38h578d9bd_1007
#- pooch=1.7.0=pyhd8ed1ab_0
- progressbar=2.5=py_0
- prolif=1.1.0=pyhd8ed1ab_0
- prometheus_client=0.16.0=pyhd8ed1ab_0
#- prompt-toolkit=3.0.36=pyha770c72_0
#- psutil=5.9.4=py38h0a891b7_0
#- pthread-stubs=0.4=h36c2ea0_1001
#- ptyprocess=0.7.0=pyhd3deb0d_0
#- pulseaudio=16.1=ha8d29e2_1
#- pure_eval=0.2.2=pyhd8ed1ab_0
#- pycairo=1.23.0=py38h190342e_0
- pycparser=2.21=pyhd8ed1ab_0
- pyedr=0.7.1=pyhd8ed1ab_0
- pygments=2.14.0=pyhd8ed1ab_0
- pyjwt=2.6.0=pyhd8ed1ab_0
- pymol-open-source=2.5.0=py38h88c765f_6
- pyopenssl=23.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.15.7=py38ha0d8c90_3
- pyqt5-sip=12.11.0=py38h8dc9893_3
- pyrsistent=0.19.3=py38h1de0b5d_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.8.16=he550d4f_1_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.2=pyhd8ed1ab_0
- python-json-logger=2.0.4=pyhd8ed1ab_0
- python_abi=3.8=3_cp38
- pytng=0.3.0=py38hcf6129a_0
- pytz=2022.7.1=pyhd8ed1ab_0
- pyzmq=25.0.0=py38he24dcef_0
- qt-main=5.15.8=h5d23da1_6
- rdkit=2022.09.4=py38h6600b1c_1
- readline=8.1.2=h0f457ee_0
- reportlab=3.6.12=py38h8786f81_2
- requests=2.28.2=pyhd8ed1ab_0
- ruamel.yaml=0.17.21=py38h0a891b7_2
- ruamel.yaml.clib=0.2.7=py38h1de0b5d_1
- scikit-learn=1.2.1=py38h1e1a916_0
- scipy=1.10.1=py38h10c12cc_0
- seaborn=0.12.2=hd8ed1ab_0
- seaborn-base=0.12.2=pyhd8ed1ab_0
- send2trash=1.8.0=pyhd8ed1ab_0
- setuptools=67.4.0=pyhd8ed1ab_0
- sip=6.7.7=py38h8dc9893_0
- six=1.16.0=pyh6c4a22f_0
- sniffio=1.3.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sqlalchemy=2.0.4=py38h1de0b5d_0
- stack_data=0.6.2=pyhd8ed1ab_0
- statsmodels=0.13.5=py38h26c90d9_2
- terminado=0.17.1=pyh41d4057_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tidynamics=1.0.0=py_0
- tinycss2=1.2.1=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- tornado=6.2=py38h0a891b7_1
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=5.9.0=pyhd8ed1ab_0
- typing-extensions=4.4.0=hd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- unicodedata2=15.0.0=py38h0a891b7_0
- urllib3=1.26.14=pyhd8ed1ab_0
- wcwidth=0.2.6=pyhd8ed1ab_0
- webencodings=0.5.1=py_1
- websocket-client=1.5.0=pyhd8ed1ab_0
- wheel=0.38.4=pyhd8ed1ab_0
- widgetsnbextension=4.0.5=pyhd8ed1ab_0
- xcb-util=0.4.0=h166bdaf_0
- xcb-util-image=0.4.0=h166bdaf_0
- xcb-util-keysyms=0.4.0=h166bdaf_0
- xcb-util-renderutil=0.3.9=h166bdaf_0
- xcb-util-wm=0.4.1=h166bdaf_0
- xorg-kbproto=1.0.7=h7f98852_1002
#- xorg-libice=1.0.10=h7f98852_0
#- xorg-libsm=1.2.3=hd9c2040_1000
#- xorg-libx11=1.8.4=h0b41bf4_0
#- xorg-libxau=1.0.9=h7f98852_0
#- xorg-libxdmcp=1.1.3=h7f98852_0
#- xorg-libxext=1.3.4=h0b41bf4_2
#- xorg-libxrender=0.9.10=h7f98852_1003
#- 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
#- zeromq=4.3.4=h9c3ff4c_1
#- zipp=3.15.0=pyhd8ed1ab_0
#- zlib=1.2.13=h166bdaf_4
#- zstd=1.5.2=h3eb15da_6
- pip:
- py3dmol==2.0.1.post1
prefix: /srv/conda/envs