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environment.yml
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environment.yml
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name: notebook
channels:
- anaconda
- conda-forge
- defaults
dependencies:
#- _libgcc_mutex=0.1=conda_forge
#- _openmp_mutex=4.5=2_gnu
#- aiofiles=22.1.0=pyhd8ed1ab_0
#- aiosqlite=0.19.0=pyhd8ed1ab_0
#- alembic=1.12.0=pyhd8ed1ab_0
#- anyio=3.7.1=pyhd8ed1ab_0
#- argon2-cffi=23.1.0=pyhd8ed1ab_0
#- argon2-cffi-bindings=21.2.0=py310h2372a71_4
#- arrow=1.3.0=pyhd8ed1ab_0
#- asttokens=2.4.0=pyhd8ed1ab_0
#- async_generator=1.10=py_0
#- attrs=23.1.0=pyh71513ae_1
#- nbgitpuller
- babel=2.13.0=pyhd8ed1ab_0
#- backcall=0.2.0=pyh9f0ad1d_0
#- backports=1.0=pyhd8ed1ab_3
#- backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
#- beautifulsoup4=4.12.2=pyha770c72_0
#- bleach=6.1.0=pyhd8ed1ab_0
#- blinker=1.6.3=pyhd8ed1ab_0
#- bottleneck=1.3.5=py310ha9d4c09_0
#- brotli=1.1.0=hd590300_1
#- brotli-bin=1.1.0=hd590300_1
#- brotli-python=1.1.0=py310hc6cd4ac_1
#- bzip2=1.0.8=h7f98852_4
#- ca-certificates=2023.11.17=hbcca054_0
#- cached-property=1.5.2=hd8ed1ab_1
#- cached_property=1.5.2=pyha770c72_1
#- cairo=1.16.0=hb05425b_5
#- certifi=2023.11.17=pyhd8ed1ab_0
#- certipy=0.1.3=py_0
#- cffi=1.16.0=py310h2fee648_0
#- charset-normalizer=3.3.0=pyhd8ed1ab_0
#- colorama=0.4.6=pyhd8ed1ab_0
#- comm=0.1.4=pyhd8ed1ab_0
#- contourpy=1.2.0=py310hd41b1e2_0
#- cryptography=41.0.4=py310h75e40e8_0
#- cycler=0.12.1=pyhd8ed1ab_0
#- cyrus-sasl=2.1.28=h52b45da_1
#- dbus=1.13.18=hb2f20db_0
#- debugpy=1.8.0=py310hc6cd4ac_1
#- decorator=5.1.1=pyhd8ed1ab_0
#- defusedxml=0.7.1=pyhd8ed1ab_0
#- entrypoints=0.4=pyhd8ed1ab_0
#- exceptiongroup=1.1.3=pyhd8ed1ab_0
#- executing=1.2.0=pyhd8ed1ab_0
#- expat=2.5.0=hcb278e6_1
#- fontconfig=2.14.2=h14ed4e7_0
#- fonttools=4.45.0=py310h2372a71_0
#- fqdn=1.5.1=pyhd8ed1ab_0
#- freetype=2.12.1=h267a509_2
#- gettext=0.21.1=h27087fc_0
#- giflib=5.2.1=h0b41bf4_3
#- glib=2.78.1=hfc55251_1
#- glib-tools=2.78.1=hfc55251_1
#- gmp=6.2.1=h58526e2_0
#- greenlet=3.0.0=py310hc6cd4ac_1
#- gst-plugins-base=1.14.1=h6a678d5_1
#- gstreamer=1.14.1=h5eee18b_1
#- icu=73.2=h59595ed_0
#- idna=3.4=pyhd8ed1ab_0
#- importlib-metadata=6.8.0=pyha770c72_0
#- importlib_metadata=6.8.0=hd8ed1ab_0
#- importlib_resources=6.1.0=pyhd8ed1ab_0
#- ipykernel=6.25.2=pyh2140261_0
#- ipython=8.16.1=pyh0d859eb_0
#- ipython_genutils=0.2.0=py_1
- ipywidgets=8.1.1=pyhd8ed1ab_0
#- isoduration=20.11.0=pyhd8ed1ab_0
#- jedi=0.19.1=pyhd8ed1ab_0
#- jinja2=3.1.2=pyhd8ed1ab_1
#- jpeg=9e=h0b41bf4_3
#- json5=0.9.14=pyhd8ed1ab_0
#- jsonpointer=2.4=py310hff52083_3
#- jsonschema=4.19.1=pyhd8ed1ab_0
#- jsonschema-specifications=2023.7.1=pyhd8ed1ab_0
#- jsonschema-with-format-nongpl=4.19.1=pyhd8ed1ab_0
#- jupyter=1.0.0=pyhd8ed1ab_10
#- jupyter-offlinenotebook=0.2.2=pyh1d7be83_0
#- jupyter-resource-usage=0.7.1=pyhd8ed1ab_0
#- jupyter_client=7.4.9=pyhd8ed1ab_0
#- jupyter_console=6.6.3=pyhd8ed1ab_0
#- jupyter_core=5.4.0=py310hff52083_0
#- jupyter_events=0.7.0=pyhd8ed1ab_2
#- jupyter_server=1.24.0=pyhd8ed1ab_0
#- jupyter_server_fileid=0.9.0=pyhd8ed1ab_0
#- jupyter_server_ydoc=0.8.0=pyhd8ed1ab_0
#- jupyter_telemetry=0.1.0=pyhd8ed1ab_1
#- jupyter_ydoc=0.2.4=pyhd8ed1ab_0
#- jupyterhub-base=3.1.1=pyh2a2186d_0
#- jupyterhub-singleuser=3.1.1=pyh2a2186d_0
#- jupyterlab=3.6.6=pyhd8ed1ab_0
#- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
#- jupyterlab_server=2.25.0=pyhd8ed1ab_0
- jupyterlab_widgets=3.0.9=pyhd8ed1ab_0
#- keyutils=1.6.1=h166bdaf_0
#- kiwisolver=1.4.5=py310hd41b1e2_1
#- krb5=1.20.1=h81ceb04_0
#- lcms2=2.15=hfd0df8a_0
#- ld_impl_linux-64=2.40=h41732ed_0
#- lerc=3.0=h295c915_0
#- libblas=3.9.0=20_linux64_openblas
#- libbrotlicommon=1.1.0=hd590300_1
#- libbrotlidec=1.1.0=hd590300_1
#- libbrotlienc=1.1.0=hd590300_1
#- libcblas=3.9.0=20_linux64_openblas
#- libclang=14.0.6=default_hc6dbbc7_1
#- libclang13=14.0.6=default_he11475f_1
#- libcups=2.3.3=h36d4200_3
#- libdeflate=1.17=h5eee18b_1
#- libedit=3.1.20221030=h5eee18b_0
#- libexpat=2.5.0=hcb278e6_1
#- libffi=3.4.2=h7f98852_5
#- libgcc-ng=13.2.0=h807b86a_2
#- libgfortran-ng=13.2.0=h69a702a_3
#- libgfortran5=13.2.0=ha4646dd_3
#- libglib=2.78.1=h783c2da_1
#- libgomp=13.2.0=h807b86a_2
#- libiconv=1.17=h166bdaf_0
#- liblapack=3.9.0=20_linux64_openblas
#- libllvm14=14.0.6=hcd5def8_4
#- libnsl=2.0.0=hd590300_1
#- libopenblas=0.3.25=pthreads_h413a1c8_0
#- libpng=1.6.39=h753d276_0
#- libpq=12.15=hdbd6064_1
#- libsodium=1.0.18=h36c2ea0_1
#- libsqlite=3.43.2=h2797004_0
#- libstdcxx-ng=13.2.0=h7e041cc_2
#- libtiff=4.5.1=h6a678d5_0
#- libuuid=2.38.1=h0b41bf4_0
#- libuv=1.46.0=hd590300_0
#- libwebp=1.3.2=h11a3e52_0
#- libwebp-base=1.3.2=hd590300_0
#- libxcb=1.16=hd590300_0
#- libxkbcommon=1.0.1=h5eee18b_1
#- libxml2=2.10.4=hf1b16e4_1
#- libxslt=1.1.37=h873f0b0_0
#- libzlib=1.2.13=hd590300_5
#- lxml=4.9.3=py310hdbbb534_0
#- mako=1.2.4=pyhd8ed1ab_0
#- markupsafe=2.1.3=py310h2372a71_1
- matplotlib=3.8.2=py310hff52083_0
- matplotlib-base=3.8.2=py310h62c0568_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
#- mistune=3.0.1=pyhd8ed1ab_0
#- munkres=1.1.4=pyh9f0ad1d_0
#- mysql=5.7.24=h721c034_2
#- nbclassic=1.0.0=pyhb4ecaf3_1
#- nbclient=0.8.0=pyhd8ed1ab_0
#- nbconvert=7.9.2=pyhd8ed1ab_0
#- nbconvert-core=7.9.2=pyhd8ed1ab_0
#- nbconvert-pandoc=7.9.2=pyhd8ed1ab_0
#- nbformat=5.9.2=pyhd8ed1ab_0
#- ncurses=6.4=hcb278e6_0
#- nest-asyncio=1.5.8=pyhd8ed1ab_0
- networkx=3.2.1=pyhd8ed1ab_0
#- nomkl=1.0=h5ca1d4c_0
- notebook=6.5.6=pyha770c72_0
- notebook-shim=0.2.3=pyhd8ed1ab_0
#- numexpr=2.8.7=py310hc2d3c2e_104
- numpy=1.26.0=py310hb13e2d6_0
#- oauthlib=3.2.2=pyhd8ed1ab_0
- openbabel=3.1.1=py310heaf86c6_5
#- openjpeg=2.5.0=hfec8fc6_2
#- openssl=3.1.4=hd590300_0
#- packaging=23.2=pyhd8ed1ab_0
#- pamela=1.1.0=pyh1a96a4e_0
- pandas=2.1.1=py310h1128e8f_0
#- pandoc=3.1.3=h32600fe_0
#- pandocfilters=1.5.0=pyhd8ed1ab_0
#- parso=0.8.3=pyhd8ed1ab_0
#- pcre2=10.42=hcad00b1_0
#- pexpect=4.8.0=pyh1a96a4e_2
#- pickleshare=0.7.5=py_1003
#- pillow=10.0.1=py310ha6cbd5a_0
- pip=23.2.1=pyhd8ed1ab_0
#- pixman=0.42.2=h59595ed_0
#- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
#- platformdirs=3.11.0=pyhd8ed1ab_0
- plip=2.3.0=pyhd8ed1ab_0
#- ply=3.11=py_1
#- prometheus_client=0.17.1=pyhd8ed1ab_0
#- prompt-toolkit=3.0.39=pyha770c72_0
#- prompt_toolkit=3.0.39=hd8ed1ab_0
#- psutil=5.9.5=py310h2372a71_1
#- pthread-stubs=0.4=h36c2ea0_1001
#- ptyprocess=0.7.0=pyhd3deb0d_0
#- pure_eval=0.2.2=pyhd8ed1ab_0
- py3dmol=2.0.4=pyhd8ed1ab_0
#- pycparser=2.21=pyhd8ed1ab_0
#- pygments=2.16.1=pyhd8ed1ab_0
#- pyjwt=2.8.0=pyhd8ed1ab_0
#- pyopenssl=23.2.0=pyhd8ed1ab_1
#- pyparsing=3.1.1=pyhd8ed1ab_0
#- pyqt=5.15.10=py310h6a678d5_0
#- pyqt5-sip=12.13.0=py310h5eee18b_0
#- pysocks=1.7.1=pyha2e5f31_6
- python=3.10.12=hd12c33a_0_cpython
#- python-dateutil=2.8.2=pyhd8ed1ab_0
#- python-fastjsonschema=2.18.1=pyhd8ed1ab_0
#- python-json-logger=2.0.7=pyhd8ed1ab_0
#- python-tzdata=2023.3=pyhd3eb1b0_0
#- python_abi=3.10=4_cp310
#- pytz=2023.3.post1=pyhd8ed1ab_0
#- pyyaml=6.0.1=py310h2372a71_1
#- pyzmq=24.0.1=py310h330234f_1
#- qt-main=5.15.2=h53bd1ea_10
#- qtconsole-base=5.5.1=pyha770c72_0
#- qtpy=2.4.1=pyhd8ed1ab_0
#- readline=8.2=h8228510_1
#- referencing=0.30.2=pyhd8ed1ab_0
#- requests=2.31.0=pyhd8ed1ab_0
#- rfc3339-validator=0.1.4=pyhd8ed1ab_0
#- rfc3986-validator=0.1.1=pyh9f0ad1d_0
#- rpds-py=0.10.6=py310hcb5633a_0
#- ruamel.yaml=0.17.35=py310h2372a71_0
#- ruamel.yaml.clib=0.2.7=py310h2372a71_2
- scipy=1.11.3=py310hb13e2d6_1
#- send2trash=1.8.2=pyh41d4057_0
#- setuptools=68.2.2=pyhd8ed1ab_0
#- sip=6.7.12=py310hc6cd4ac_0
#- six=1.16.0=pyh6c4a22f_0
#- sniffio=1.3.0=pyhd8ed1ab_0
#- soupsieve=2.5=pyhd8ed1ab_1
- spyrmsd=0.6.0=pyhd8ed1ab_0
#- sqlalchemy=2.0.22=py310h2372a71_0
#- sqlite=3.43.2=h2c6b66d_0
#- stack_data=0.6.2=pyhd8ed1ab_0
#- terminado=0.17.1=pyh41d4057_0
#- tinycss2=1.2.1=pyhd8ed1ab_0
#- tk=8.6.13=h2797004_0
#- tomli=2.0.1=pyhd8ed1ab_0
#- tornado=6.3.3=py310h2372a71_1
- tqdm=4.66.1=pyhd8ed1ab_0
#- traitlets=5.11.2=pyhd8ed1ab_0
#- types-python-dateutil=2.8.19.14=pyhd8ed1ab_0
#- typing-extensions=4.8.0=hd8ed1ab_0
#- typing_extensions=4.8.0=pyha770c72_0
#- tzdata=2023c=h71feb2d_0
#- unicodedata2=15.1.0=py310h2372a71_0
#- uri-template=1.3.0=pyhd8ed1ab_0
#- urllib3=2.0.6=pyhd8ed1ab_0
#- wcwidth=0.2.8=pyhd8ed1ab_0
#- webcolors=1.13=pyhd8ed1ab_0
#- webencodings=0.5.1=pyhd8ed1ab_2
#- websocket-client=1.6.4=pyhd8ed1ab_0
#- wheel=0.41.2=pyhd8ed1ab_0
- widgetsnbextension=4.0.9=pyhd8ed1ab_0
#- xorg-libxau=1.0.11=hd590300_0
#- xorg-libxdmcp=1.1.3=h7f98852_0
#- xz=5.4.2=h5eee18b_0
#- y-py=0.5.9=py310h4426083_0
#- yaml=0.2.5=h7f98852_2
#- ypy-websocket=0.8.2=pyhd8ed1ab_0
#- zeromq=4.3.5=h59595ed_0
#- zipp=3.17.0=pyhd8ed1ab_0
#- zlib=1.2.13=hd590300_5
#- zstd=1.5.5=hfc55251_0
- pip:
- rdkit==2023.9.1
- meeko==0.5.0
prefix: /srv/conda/envs