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environment.yml
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name: base
channels:
- conda-forge
dependencies:
- biopandas=0.4.1=pyhd8ed1ab_1
- py3dmol=2.0.4=pyhd8ed1ab_0
- mdanalysis=2.6.1=py310hf4b3c1f_0
- prolif=2.0.1=pyhd8ed1ab_0
#- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- ambertools=22.5=py310hd182041_0
#- annotated-types=0.6.0=pyhd8ed1ab_0
#- anyio=4.0.0=pyhd8ed1ab_0
#- argon2-cffi=23.1.0=pyhd8ed1ab_0
#- argon2-cffi-bindings=21.2.0=py310h2372a71_4
#- arpack=3.7.0=hdefa2d7_2
#- arrow=1.3.0=pyhd8ed1ab_0
#- asttokens=2.4.0=pyhd8ed1ab_0
#- astunparse=1.6.3=pyhd8ed1ab_0
#- async-lru=2.0.4=pyhd8ed1ab_0
#- attrs=23.1.0=pyh71513ae_1
- 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
#- blosc=1.21.4=h0f2a231_0
#- boost=1.78.0=py310hcb52e73_5
#- boost-cpp=1.78.0=h6582d0a_3
#- brotli=1.1.0=hd590300_1
#- brotli-bin=1.1.0=hd590300_1
#- brotlipy=0.7.0=py310h5764c6d_1005
#- bson=0.5.9=py_0
#- bzip2=1.0.8=h7f98852_4
#- c-ares=1.18.1=h7f98852_0
#- c-blosc2=2.10.2=hb4ffafa_0
#- ca-certificates=2023.7.22=hbcca054_0
#- cached-property=1.5.2=hd8ed1ab_1
#- cached_property=1.5.2=pyha770c72_1
#- cachetools=5.3.1=pyhd8ed1ab_0
#- cairo=1.16.0=hbbf8b49_1016
#- certifi=2023.7.22=pyhd8ed1ab_0
#- cffi=1.15.1=py310h255011f_3
#- charset-normalizer=3.1.0=pyhd8ed1ab_0
#- colorama=0.4.6=pyhd8ed1ab_0
#- comm=0.1.4=pyhd8ed1ab_0
- conda=23.1.0=py310hff52083_0
- conda-package-handling=2.0.2=pyh38be061_0
- conda-package-streaming=0.7.0=pyhd8ed1ab_1
#- contourpy=1.1.1=py310hd41b1e2_1
#- cryptography=40.0.1=py310h34c0648_0
#- cudatoolkit=11.8.0=h4ba93d1_12
#- curl=7.88.1=hdc1c0ab_1
#- cycler=0.12.1=pyhd8ed1ab_0
#- cython=3.0.4=py310hc6cd4ac_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
#- fftw=3.3.10=nompi_hc118613_108
#- fmt=9.1.0=h924138e_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=4.43.1=py310h2372a71_0
#- fqdn=1.5.1=pyhd8ed1ab_0
#- freetype=2.12.1=h267a509_2
#- freetype-py=2.3.0=pyhd8ed1ab_0
#- gettext=0.21.1=h27087fc_0
#- greenlet=3.0.0=py310hc6cd4ac_1
#- hdf4=4.2.15=h501b40f_6
#- hdf5=1.14.0=nompi_hb72d44e_103
#- icu=72.1=hcb278e6_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
#- ipywidgets=8.1.1=pyhd8ed1ab_0
#- isoduration=20.11.0=pyhd8ed1ab_0
#- jedi=0.19.1=pyhd8ed1ab_0
#- jinja2=3.1.2=pyhd8ed1ab_1
#- 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-lsp=2.2.0=pyhd8ed1ab_0
#- jupyter_client=8.4.0=pyhd8ed1ab_0
#- jupyter_core=5.4.0=py310hff52083_0
#- jupyter_events=0.8.0=pyhd8ed1ab_0
#- jupyter_server=2.8.0=pyhd8ed1ab_0
#- jupyter_server_terminals=0.4.4=pyhd8ed1ab_1
#- jupyterlab=4.0.7=pyhd8ed1ab_0
#- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
#- jupyterlab_server=2.24.0=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=haa2dc70_1
#- ld_impl_linux-64=2.40=h41732ed_0
#- lerc=4.0.0=h27087fc_0
#- libaec=1.1.2=h59595ed_1
#- libarchive=3.6.2=h039dbb9_1
#- libblas=3.9.0=19_linux64_openblas
#- libbrotlicommon=1.1.0=hd590300_1
#- libbrotlidec=1.1.0=hd590300_1
#- libbrotlienc=1.1.0=hd590300_1
#- libcblas=3.9.0=19_linux64_openblas
#- libcurl=7.88.1=hdc1c0ab_1
#- libdeflate=1.18=h0b41bf4_0
#- libedit=3.1.20191231=he28a2e2_2
#- libev=4.33=h516909a_1
#- libexpat=2.5.0=hcb278e6_1
#- libffi=3.4.2=h7f98852_5
#- libgcc-ng=12.2.0=h65d4601_19
#- libgfortran-ng=13.2.0=h69a702a_0
#- libgfortran5=13.2.0=ha4646dd_0
#- libglib=2.78.0=hebfc3b9_0
#- libgomp=12.2.0=h65d4601_19
#- libiconv=1.17=h166bdaf_0
#- libjpeg-turbo=2.1.5.1=hd590300_1
- liblapack=3.9.0=19_linux64_openblas
#- libmamba=1.4.1=hcea66bb_0
#- libmambapy=1.4.1=py310h1428755_0
#- libnetcdf=4.9.2=nompi_h0f3d0bb_105
#- libnghttp2=1.52.0=h61bc06f_0
#- libnsl=2.0.0=h7f98852_0
#- libopenblas=0.3.24=pthreads_h413a1c8_0
#- libpng=1.6.39=h753d276_0
#- libsodium=1.0.18=h36c2ea0_1
#- libsolv=0.7.23=h3eb15da_0
#- libsqlite=3.40.0=h753d276_0
#- libssh2=1.10.0=hf14f497_3
#- libstdcxx-ng=12.2.0=h46fd767_19
#- libtiff=4.5.1=h8b53f26_1
#- libuuid=2.38.1=h0b41bf4_0
#- libwebp-base=1.3.2=hd590300_0
#- libxcb=1.15=h0b41bf4_0
#- libxml2=2.11.5=h0d562d8_0
#- libxslt=1.1.37=h0054252_1
#- libzip=1.10.1=h2629f0a_3
#- libzlib=1.2.13=h166bdaf_4
#- lxml=4.9.3=py310h9b7343a_1
#- lz4-c=1.9.4=hcb278e6_0
#- lzo=2.10=h516909a_1000
#- mamba=1.4.1=py310h51d5547_0
#- markupsafe=2.1.3=py310h2372a71_1
- matplotlib-base=3.8.0=py310h62c0568_1
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
#- mda-xdrlib=0.2.0=pyhd8ed1ab_0
#- mdtraj=1.9.9=py310h8e08b51_0
#- mistune=3.0.1=pyhd8ed1ab_0
#- munkres=1.1.4=pyh9f0ad1d_0
#- nbclient=0.8.0=pyhd8ed1ab_0
#- nbconvert-core=7.9.2=pyhd8ed1ab_0
#- nbformat=5.9.2=pyhd8ed1ab_0
#- ncurses=6.3=h27087fc_1
#- nest-asyncio=1.5.8=pyhd8ed1ab_0
#- netcdf-fortran=4.6.1=nompi_h4f3791c_100
- networkx=3.1=pyhd8ed1ab_0
#- nomkl=1.0=h5ca1d4c_0
#- notebook=7.0.6=pyhd8ed1ab_0
#- notebook-shim=0.2.3=pyhd8ed1ab_0
#- numexpr=2.8.7=py310hc2d3c2e_104
#- ocl-icd=2.3.1=h7f98852_0
#- ocl-icd-system=1.0.0=1
- openbabel=3.1.1=py310h956b46e_8
#- openff-amber-ff-ports=0.0.3=pyh6c4a22f_0
#- openff-forcefields=2023.08.0=pyh1a96a4e_0
#- openff-interchange=0.3.16=pyhd8ed1ab_0
#- openff-interchange-base=0.3.16=pyhd8ed1ab_0
#- openff-models=0.1.0=pyh1a96a4e_1
#- openff-toolkit=0.14.4=pyhd8ed1ab_0
#- openff-toolkit-base=0.14.4=pyhd8ed1ab_0
#- openff-units=0.2.1=pyh1a96a4e_0
#- openff-utilities=0.1.10=pyhd8ed1ab_0
#- openjpeg=2.5.0=hfec8fc6_2
- openmm=8.0.0=py310h4812340_3
- openmmforcefields=0.12.0=pyhd8ed1ab_0
#- openssl=3.1.3=hd590300_0
#- overrides=7.4.0=pyhd8ed1ab_0
#- packaging=23.2=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=2.1.1=py310hcc13569_1
#- pandocfilters=1.5.0=pyhd8ed1ab_0
#- panedr=0.7.2=pyhd8ed1ab_0
- parmed=4.1.0=py310heca2aa9_0
#- parso=0.8.3=pyhd8ed1ab_0
#- pbr=5.11.1=pyhd8ed1ab_0
#- pcre2=10.40=hc3806b6_0
#- perl=5.32.1=4_hd590300_perl5
#- pexpect=4.8.0=pyh1a96a4e_2
#- pickleshare=0.7.5=py_1003
#- pillow=10.0.0=py310h582fbeb_0
#- pint=0.21=pyhd8ed1ab_0
#- pip=23.0.1=pyhd8ed1ab_0
#- pixman=0.42.2=h59595ed_0
#- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_1
#- platformdirs=3.11.0=pyhd8ed1ab_0
#- pluggy=1.0.0=pyhd8ed1ab_5
#- 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
#- py-cpuinfo=9.0.0=pyhd8ed1ab_0
#- pybind11-abi=4=hd8ed1ab_3
#- pycairo=1.25.0=py310hda9f760_1
#- pycosat=0.6.4=py310h5764c6d_1
#- pycparser=2.21=pyhd8ed1ab_0
#- pydantic=2.4.2=pyhd8ed1ab_0
#- pydantic-core=2.10.1=py310hcb5633a_0
#- pyedr=0.7.2=pyhd8ed1ab_0
#- pygments=2.16.1=pyhd8ed1ab_0
#- pyopenssl=23.1.1=pyhd8ed1ab_0
#- pyparsing=3.1.1=pyhd8ed1ab_0
#- pysocks=1.7.1=pyha2e5f31_6
#- pytables=3.8.0=py310hde6a235_1
- python=3.10.10=he550d4f_0_cpython
- python-constraint=1.4.0=py_0
- 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=pyhd8ed1ab_0
- python_abi=3.10=3_cp310
#- pytz=2023.3.post1=pyhd8ed1ab_0
#- pyyaml=6.0.1=py310h2372a71_1
#- pyzmq=25.1.1=py310h5bbb5d0_1
- rdkit=2023.03.3=py310h399bcf7_0
#- readline=8.2=h8228510_1
#- referencing=0.30.2=pyhd8ed1ab_0
#- reportlab=4.0.6=py310h2372a71_0
#- reproc=14.2.4=h0b41bf4_0
#- reproc-cpp=14.2.4=hcb278e6_0
#- requests=2.28.2=pyhd8ed1ab_1
#- rfc3339-validator=0.1.4=pyhd8ed1ab_0
#- rfc3986-validator=0.1.1=pyh9f0ad1d_0
#- rlpycairo=0.2.0=pyhd8ed1ab_0
#- rpds-py=0.10.6=py310hcb5633a_0
#- ruamel.yaml=0.17.21=py310h1fa729e_3
#- ruamel.yaml.clib=0.2.7=py310h1fa729e_1
- scipy=1.11.3=py310hb13e2d6_1
#- send2trash=1.8.2=pyh41d4057_0
#- setuptools=65.6.3=pyhd8ed1ab_0
#- six=1.16.0=pyh6c4a22f_0
#- smirnoff99frosst=1.1.0=pyh44b312d_0
#- snappy=1.1.10=h9fff704_0
#- sniffio=1.3.0=pyhd8ed1ab_0
#- soupsieve=2.5=pyhd8ed1ab_1
#- sqlalchemy=2.0.22=py310h2372a71_0
#- stack_data=0.6.2=pyhd8ed1ab_0
#- terminado=0.17.1=pyh41d4057_0
#- tinycss2=1.2.1=pyhd8ed1ab_0
#- tinydb=4.8.0=pyhd8ed1ab_0
#- tk=8.6.12=h27826a3_0
#- tomli=2.0.1=pyhd8ed1ab_0
#- toolz=0.12.0=pyhd8ed1ab_0
#- tornado=6.3.3=py310h2372a71_1
- tqdm=4.65.0=pyhd8ed1ab_1
#- 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
#- typing_utils=0.1.0=pyhd8ed1ab_0
#- tzdata=2023c=h71feb2d_0
#- unicodedata2=15.1.0=py310h2372a71_0
#- uri-template=1.3.0=pyhd8ed1ab_0
#- urllib3=1.26.15=pyhd8ed1ab_0
#- validators=0.22.0=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=0.40.0=pyhd8ed1ab_0
#- widgetsnbextension=4.0.9=pyhd8ed1ab_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=1.8.7=h8ee46fc_0
#- xorg-libxau=1.0.11=hd590300_0
#- xorg-libxdmcp=1.1.3=h7f98852_0
#- xorg-libxext=1.3.4=h0b41bf4_2
#- xorg-libxrender=0.9.11=hd590300_0
#- xorg-libxt=1.3.0=hd590300_1
#- 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
#- yaml=0.2.5=h7f98852_2
#- yaml-cpp=0.7.0=h27087fc_2
#- zeromq=4.3.5=h59595ed_0
#- zipp=3.17.0=pyhd8ed1ab_0
#- zlib=1.2.13=h166bdaf_4
#- zlib-ng=2.0.7=h0b41bf4_0
#- zstandard=0.19.0=py310hdeb6495_1
#- zstd=1.5.2=h3eb15da_6
prefix: /usr/local