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environment.yml
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environment.yml
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channels:
- mordred-descriptor
- conda-forge/label/cf202003
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- alsa-lib=1.2.6.1=h7f98852_0
- anyio=3.6.1=pyhd8ed1ab_1
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py310h5764c6d_2
- asttokens=2.0.8=pyhd8ed1ab_0
- attr=2.5.1=h166bdaf_1
- attrs=22.1.0=pyh71513ae_1
- babel=2.10.3=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.1=pyha770c72_0
- biopython=1.79=py310h5764c6d_2
- black=22.6.0=py310hff52083_2
- bleach=5.0.1=pyhd8ed1ab_0
- boost=1.74.0=py310h7c3ba0c_5
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_7
- brotli-bin=1.0.9=h166bdaf_7
- brotlipy=0.7.0=py310h5764c6d_1004
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2023.5.7=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cairo=1.16.0=ha61ee94_1012
- certifi=2023.5.7=pyhd8ed1ab_0
- cffi=1.15.1=py310h255011f_0
- cftime=1.6.1=py310hde88566_0
- charset-normalizer=2.1.0=pyhd8ed1ab_0
- click=8.1.3=py310hff52083_0
- colorama=0.4.5=pyhd8ed1ab_0
- cryptography=37.0.1=py310h9ce1e76_0
- curl=7.83.1=h7bff187_0
- cycler=0.11.0=pyhd8ed1ab_0
- dbus=1.13.6=h5008d03_3
- debugpy=1.6.3=py310hd8f1fbe_0
- decorator=5.1.1=pyhd8ed1ab_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=0.10.0=pyhd8ed1ab_0
- expat=2.4.8=h27087fc_0
- fasteners=0.17.3=pyhd8ed1ab_0
- fftw=3.3.10=nompi_ha7695d1_103
- flit-core=3.7.1=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=2.14.0=h8e229c2_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.35.0=py310h5764c6d_0
- freetype=2.12.1=hca18f0e_0
- gettext=0.19.8.1=h73d1719_1008
- glib=2.72.1=h6239696_0
- glib-tools=2.72.1=h6239696_0
- greenlet=1.1.2=py310hd8f1fbe_2
- griddataformats=1.0.1=pyhd8ed1ab_0
- gsd=2.5.3=py310hde88566_0
- gst-plugins-base=1.20.3=hf6a322e_0
- gstreamer=1.20.3=hd4edc92_0
- h5py=3.7.0=nompi_py310h416281c_101
- hdf4=4.2.15=h9772cbc_4
- hdf5=1.12.2=nompi_h2386368_100
- hypothesis=6.29.3=pyhd3eb1b0_0
- icu=70.1=h27087fc_0
- idna=3.3=pyhd8ed1ab_0
- importlib-metadata=4.11.4=py310hff52083_0
- importlib_metadata=4.11.4=hd8ed1ab_0
- importlib_resources=5.9.0=pyhd8ed1ab_0
- iniconfig=1.1.1=pyh9f0ad1d_0
- ipykernel=6.15.1=pyh210e3f2_0
- ipython=8.4.0=py310hff52083_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.7.1=pyhd8ed1ab_0
- itables=1.5.2=pyhd8ed1ab_0
- jack=1.9.18=h8c3723f_1002
- jedi=0.18.2=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.1.0=pyhd8ed1ab_0
- jpeg=9e=h166bdaf_2
- json5=0.9.5=pyh9f0ad1d_0
- jsonpickle=2.2.0=py310h06a4308_0
- jsonschema=4.9.1=pyhd8ed1ab_0
- jupyter=1.0.0=py310hff52083_7
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_console=6.4.4=pyhd8ed1ab_0
- jupyter_core=4.11.1=py310hff52083_0
- jupyter_server=1.18.1=pyhd8ed1ab_0
- jupyterlab=3.4.5=pyhd8ed1ab_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_server=2.15.0=pyhd8ed1ab_0
- jupyterlab_widgets=1.1.1=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py310hbf28c38_0
- krb5=1.19.3=h3790be6_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- lerc=4.0.0=h27087fc_0
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_7
- libbrotlidec=1.0.9=h166bdaf_7
- libbrotlienc=1.0.9=h166bdaf_7
- libcap=2.64=ha37c62d_0
- libcblas=3.9.0=16_linux64_openblas
- libclang=14.0.6=default_h2e3cab8_0
- libclang13=14.0.6=default_h3a83d3e_0
- libcups=2.3.3=h3e49a29_2
- libcurl=7.83.1=h7bff187_0
- libdb=6.2.32=h9c3ff4c_0
- libdeflate=1.13=h166bdaf_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libevent=2.1.10=h9b69904_4
- libffi=3.4.2=h7f98852_5
- libflac=1.3.4=h27087fc_0
- libgcc=7.2.0=h69d50b8_2
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libglib=2.72.1=h2d90d5f_0
- libgomp=12.1.0=h8d9b700_16
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=16_linux64_openblas
- libllvm14=14.0.6=he0ac6c6_0
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.47.0=hdcd2b5c_1
- libnsl=2.0.0=h7f98852_0
- libogg=1.3.4=h7f98852_1
- libopenblas=0.3.21=pthreads_h78a6416_1
- libopus=1.3.1=h7f98852_1
- libpng=1.6.37=h753d276_4
- libpq=14.5=hd77ab85_0
- libsndfile=1.0.31=h9c3ff4c_1
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.39.2=h753d276_1
- libssh2=1.10.0=haa6b8db_3
- libstdcxx-ng=12.1.0=ha89aaad_16
- libtiff=4.4.0=h0e0dad5_3
- libtool=2.4.6=h9c3ff4c_1008
- libudev1=249=h166bdaf_4
- libuuid=2.32.1=h7f98852_1000
- libvorbis=1.3.7=h9c3ff4c_0
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxkbcommon=1.0.3=he3ba5ed_0
- libxml2=2.9.14=h22db469_4
- libxslt=1.1.35=h8affb1d_0
- libzip=1.9.2=hc869a4a_1
- libzlib=1.2.12=h166bdaf_2
- lxml=4.9.1=py310h5764c6d_0
- lz4-c=1.9.3=h9c3ff4c_1
- markupsafe=2.1.1=py310h5764c6d_1
- matplotlib-base=3.5.3=py310h5701ce4_1
- matplotlib-inline=0.1.5=pyhd8ed1ab_0
- mdanalysis=2.2.0=py310h769672d_0
- mdanalysistests=2.2.0=py310hff52083_0
- mistune=0.8.4=py310h6acc77f_1005
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mordred=1.2.0=pyhe5148d4_0
- mrcfile=1.4.2=pyhd8ed1ab_0
- msgpack-python=1.0.4=py310hbf28c38_0
- munkres=1.1.4=pyh9f0ad1d_0
- mypy_extensions=1.0.0=pyha770c72_0
- mysql-common=8.0.30=haf5c9bc_0
- mysql-libs=8.0.30=h28c427c_0
- natsort=8.3.1=pyhd8ed1ab_0
- nbclassic=0.4.3=pyhd8ed1ab_0
- nbclient=0.6.6=pyhd8ed1ab_0
- nbconvert=6.5.3=pyhd8ed1ab_0
- nbconvert-core=6.5.3=pyhd8ed1ab_0
- nbconvert-pandoc=6.5.3=pyhd8ed1ab_0
- nbformat=5.4.0=pyhd8ed1ab_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.5=pyhd8ed1ab_0
- netcdf4=1.6.0=nompi_py310h9fd08d4_101
- networkx=3.0=pyhd8ed1ab_0
- nodejs=12.4.0=he1b5a44_0
- notebook=6.4.12=pyha770c72_0
- notebook-shim=0.1.0=pyhd8ed1ab_0
- nspr=4.32=h9c3ff4c_1
- nss=3.78=h2350873_0
- numpy=1.23.2=py310h53a5b5f_0
- openjpeg=2.5.0=h7d73246_1
- openssl=1.1.1t=h0b41bf4_0
- packaging=21.3=pyhd8ed1ab_0
- pandoc=2.19=ha770c72_0
- pandocfilters=1.5.0=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- pathspec=0.9.0=pyhd8ed1ab_0
- patsy=0.5.2=pyhd8ed1ab_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=9.2.0=py310hbd86126_2
- pip=22.2.2=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
- platformdirs=2.5.2=pyhd8ed1ab_1
- pluggy=1.0.0=py310hff52083_3
- ply=3.11=py_1
- portaudio=19.6.0=h57a0ea0_5
- prolif=1.0.0=pyhd8ed1ab_0
- prometheus_client=0.14.1=pyhd8ed1ab_0
- prompt-toolkit=3.0.30=pyha770c72_0
- prompt_toolkit=3.0.30=hd8ed1ab_0
- psutil=5.9.1=py310h5764c6d_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pulseaudio=14.0=h7f54b18_8
- pure_eval=0.2.2=pyhd8ed1ab_0
- py=1.11.0=pyh6c4a22f_0
- py3dmol=2.0.1.post1=pyhd8ed1ab_0
- pycairo=1.21.0=py310h96fc21a_1
- pycparser=2.21=pyhd8ed1ab_0
- pygments=2.13.0=pyhd8ed1ab_0
- pyopenssl=22.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyqt=5.15.7=py310h29803b5_0
- pyqt5-sip=12.11.0=py310hd8f1fbe_0
- pyrsistent=0.18.1=py310h5764c6d_1
- pysocks=1.7.1=py310hff52083_5
- pytest=7.1.2=py310hff52083_0
- python=3.10.5=h582c2e5_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.1=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.10=2_cp310
- pytz=2022.2.1=pyhd8ed1ab_0
- pyvis=0.3.1=pyhd8ed1ab_0
- pyzmq=23.2.1=py310h330234f_0
- qt-main=5.15.4=ha5833f6_2
- qtconsole=5.3.1=pyhd8ed1ab_0
- qtconsole-base=5.3.1=pyha770c72_0
- qtpy=2.2.0=pyhd8ed1ab_0
- rdkit=2022.03.5=py310h1c297d8_0
- readline=8.1.2=h0f457ee_0
- reportlab=3.5.68=py310h94fcab3_1
- requests=2.28.1=pyhd8ed1ab_0
- scikit-learn=1.1.2=py310h0c3af53_0
- scipy=1.9.0=py310hdfbd76f_0
- seaborn=0.11.2=hd8ed1ab_0
- seaborn-base=0.11.2=pyhd8ed1ab_0
- send2trash=1.8.0=pyhd8ed1ab_0
- setuptools=65.0.2=py310hff52083_0
- sip=6.6.2=py310hd8f1fbe_0
- six=1.16.0=pyh6c4a22f_0
- sniffio=1.2.0=py310hff52083_3
- sortedcontainers=2.4.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sqlalchemy=1.4.40=py310h5764c6d_0
- sqlite=3.39.2=h4ff8645_1
- stack_data=0.4.0=pyhd8ed1ab_0
- statsmodels=0.13.2=py310hde88566_0
- terminado=0.15.0=py310hff52083_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tidynamics=1.0.0=py_0
- tinycss2=1.1.1=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- tornado=6.2=py310h5764c6d_0
- tqdm=4.64.0=pyhd8ed1ab_0
- traitlets=5.3.0=pyhd8ed1ab_0
- typing_extensions=4.3.0=pyha770c72_0
- tzdata=2023c=h71feb2d_0
- unicodedata2=14.0.0=py310h5764c6d_1
- urllib3=1.26.11=pyhd8ed1ab_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- webencodings=0.5.1=py_1
- websocket-client=1.3.3=pyhd8ed1ab_0
- wheel=0.37.1=pyhd8ed1ab_0
- widgetsnbextension=3.6.1=pyha770c72_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=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.8.1=pyhd8ed1ab_0
- zstd=1.5.2=h8a70e8d_4
- pip:
- pandas==2.0.2