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env.yml
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name: evoflopa
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- biopython=1.84=py312h9a8786e_0
- blosc=1.21.6=he440d0b_1
- brotli=1.1.0=hb9d3cd8_2
- brotli-bin=1.1.0=hb9d3cd8_2
- bzip2=1.0.8=h4bc722e_7
- c-ares=1.34.4=hb9d3cd8_0
- ca-certificates=2024.12.14=hbcca054_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cairo=1.18.2=h3394656_1
- certifi=2024.8.30=pyhd8ed1ab_0
- cftime=1.6.4=py312hc0a28a1_1
- chardet=5.2.0=py312h7900ff3_2
- colorama=0.4.6=pyhd8ed1ab_1
- contourpy=1.3.1=py312h68727a3_0
- cuda-version=12.6=h7480c83_3
- cycler=0.12.1=pyhd8ed1ab_1
- dill=0.3.9=pyhd8ed1ab_1
- fasteners=0.17.3=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=h77eed37_3
- fontconfig=2.15.0=h7e30c49_1
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.55.3=py312h178313f_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- greenlet=3.1.1=py312h2ec8cdc_0
- griddataformats=1.0.2=pyhd8ed1ab_1
- gsd=3.4.2=py312h66e93f0_0
- h5py=3.12.1=nompi_py312hedeef09_102
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.3=nompi_h2d575fe_108
- icu=75.1=he02047a_0
- joblib=1.4.2=pyhd8ed1ab_1
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.7=py312h68727a3_0
- krb5=1.21.3=h659f571_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.43=h712a8e2_2
- lerc=4.0.0=h27087fc_0
- libaec=1.1.3=h59595ed_0
- libblas=3.9.0=25_linux64_openblas
- libboost=1.84.0=h6c02f8c_7
- libboost-python=1.84.0=py312hc39e661_7
- libbrotlicommon=1.1.0=hb9d3cd8_2
- libbrotlidec=1.1.0=hb9d3cd8_2
- libbrotlienc=1.1.0=hb9d3cd8_2
- libcblas=3.9.0=25_linux64_openblas
- libcurand=10.3.7.77=hbd13f7d_0
- libcurl=8.11.1=h332b0f4_0
- libdeflate=1.22=hb9d3cd8_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libexpat=2.6.4=h5888daf_0
- libffi=3.4.2=h7f98852_5
- libgcc=14.2.0=h77fa898_1
- libgcc-ng=14.2.0=h69a702a_1
- libgfortran=14.2.0=h69a702a_1
- libgfortran5=14.2.0=hd5240d6_1
- libglib=2.82.2=h2ff4ddf_0
- libgomp=14.2.0=h77fa898_1
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=25_linux64_openblas
- liblzma=5.6.3=hb9d3cd8_1
- libnetcdf=4.9.2=nompi_h00e09a9_116
- libnghttp2=1.64.0=h161d5f1_0
- libnsl=2.0.1=hd590300_0
- libopenblas=0.3.28=pthreads_h94d23a6_1
- libpng=1.6.44=hadc24fc_0
- libpq=16.6=h035377e_1
- librdkit=2024.03.6=h04b5189_0
- libsqlite=3.47.2=hee588c1_0
- libssh2=1.11.1=hf672d98_0
- libstdcxx=14.2.0=hc0a3c3a_1
- libstdcxx-ng=14.2.0=h4852527_1
- libtiff=4.7.0=hc4654cb_2
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.17.0=h8a09558_0
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.13.5=h8d12d68_1
- libzip=1.11.2=h6991a6a_0
- libzlib=1.3.1=hb9d3cd8_2
- lz4-c=1.10.0=h5888daf_1
- mda-xdrlib=0.2.0=pyhd8ed1ab_1
- mdahole2-base=0.5.0=pyhd8ed1ab_0
- mdanalysis=2.8.0=py312hf9745cd_0
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mrcfile=1.5.3=pyhd8ed1ab_0
- msgpack-python=1.1.0=py312h68727a3_0
- multiprocess=0.70.17=py312h66e93f0_1
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.5=he02047a_1
- netcdf4=1.7.2=nompi_py312h21d6d8e_101
- networkx=3.4.2=pyh267e887_2
- openjpeg=2.5.3=h5fbd93e_0
- openssl=3.4.0=hb9d3cd8_0
- packaging=24.2=pyhd8ed1ab_2
- pandas=2.2.3=py312hf9745cd_1
- pathos=0.3.3=pyhd8ed1ab_1
- pathsimanalysis=1.2.0=pyhd8ed1ab_0
- patsy=1.0.1=pyhd8ed1ab_1
- pcre2=10.44=hba22ea6_2
- pillow=11.0.0=py312h7b63e92_0
- pip=24.3.1=pyh8b19718_0
- pixman=0.44.2=h29eaf8c_0
- pox=0.3.5=pyhd8ed1ab_1
- ppft=1.7.6.9=pyhd8ed1ab_1
- pthread-stubs=0.4=hb9d3cd8_1002
- pycairo=1.27.0=py312h51b637d_0
- pyedr=0.8.0=pyhd8ed1ab_1
- pyparsing=3.2.0=pyhd8ed1ab_2
- python=3.12.8=h9e4cc4f_1_cpython
- python-dateutil=2.9.0.post0=pyhff2d567_1
- python-tzdata=2024.2=pyhd8ed1ab_1
- python_abi=3.12=5_cp312
- pytng=0.3.3=py312he13756e_1
- qhull=2020.2=h434a139_5
- rdkit=2024.03.6=py312h719b781_0
- readline=8.2=h8228510_1
- reportlab=4.2.5=py312h66e93f0_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- scikit-learn=1.6.0=py312h7a48858_0
- scipy=1.14.1=py312h62794b6_2
- seaborn=0.13.2=hd8ed1ab_3
- seaborn-base=0.13.2=pyhd8ed1ab_3
- setuptools=75.6.0=pyhff2d567_1
- six=1.17.0=pyhd8ed1ab_0
- snappy=1.2.1=h8bd8927_1
- sqlalchemy=2.0.36=py312h66e93f0_0
- statsmodels=0.14.4=py312hc0a28a1_0
- threadpoolctl=3.5.0=pyhc1e730c_0
- tidynamics=1.1.2=pyhd8ed1ab_0
- tk=8.6.13=noxft_h4845f30_101
- tqdm=4.67.1=pyhd8ed1ab_0
- typing-extensions=4.12.2=hd8ed1ab_1
- typing_extensions=4.12.2=pyha770c72_1
- tzdata=2024b=hc8b5060_0
- unicodedata2=15.1.0=py312h66e93f0_1
- unidock=1.1.2=cuda120_h3031e94_1
- waterdynamics=1.2.0=pyhd8ed1ab_1
- wheel=0.45.1=pyhd8ed1ab_1
- xorg-libice=1.1.2=hb9d3cd8_0
- xorg-libsm=1.2.5=he73a12e_0
- xorg-libx11=1.8.10=h4f16b4b_1
- xorg-libxau=1.0.12=hb9d3cd8_0
- xorg-libxdmcp=1.1.5=hb9d3cd8_0
- xorg-libxext=1.3.6=hb9d3cd8_0
- xorg-libxrender=0.9.12=hb9d3cd8_0
- zlib=1.3.1=hb9d3cd8_2
- zstd=1.5.6=ha6fb4c9_0
- pip:
- click==8.1.7
- decorator==5.1.1
- jinja2==3.1.4
- levenshtein==0.26.1
- matplotlib==3.10.0
- numpy==1.26.2
- openmm==8.2.0
- pexpect==4.9.0
- ptyprocess==0.7.0
- python-levenshtein==0.26.1
- pytz==2024.2
- rapidfuzz==3.11.0
- smiles==0.0.0
- selfies==2.1.2