name: molsim
channels:
  - conda-forge
dependencies:
  - ambertools=23.6
  - arpack=3.9.1
  - biopython=1.85
  - blosc=1.21.6
  - brotli=1.1.0
  - brotli-bin=1.1.0
  - bzip2=1.0.8
  - c-ares=1.34.4
  - ca-certificates=2025.1.31
  - cached-property=1.5.2
  - cached_property=1.5.2
  - cairo=1.18.2
  - certifi=2025.1.31
  - cftime=1.6.4
  - chardet=5.2.0
  - colorama=0.4.6
  - contourpy=1.3.1
  - cycler=0.12.1
  - fasteners=0.19
  - fftw=3.3.10
  - font-ttf-dejavu-sans-mono=2.37
  - font-ttf-inconsolata=3.000
  - font-ttf-source-code-pro=2.038
  - font-ttf-ubuntu=0.83
  - fontconfig=2.15.0
  - fonts-conda-ecosystem=1
  - fonts-conda-forge=1
  - fonttools=4.56.0
  - freetype=2.12.1
  - freetype-py=2.3.0
  - greenlet=3.1.1
  - griddataformats=1.0.2
  - gsd=3.4.2
  - h5py=3.12.1
  - hdf4=4.2.15
  - hdf5=1.14.4
  - icu=75.1
  - joblib=1.4.2
  - khronos-opencl-icd-loader=2024.10.24
  - kiwisolver=1.4.8
  - krb5=1.21.3
  - lcms2=2.17
  - lerc=4.0.0
  - libaec=1.1.3
  - libblas=3.9.0
  - libboost=1.84.0
  - libboost-python=1.84.0
  - libbrotlicommon=1.1.0
  - libbrotlidec=1.1.0
  - libbrotlienc=1.1.0
  - libcblas=3.9.0
  - libcurl=8.12.1
  - libcxx=19.1.7
  - libdeflate=1.23
  - libedit=3.1.20250104
  - libev=4.33
  - libexpat=2.6.4
  - libffi=3.4.2
  - libgfortran=5.0.0
  - libgfortran5=13.2.0
  - libglib=2.82.2
  - libiconv=1.17
  - libintl=0.23.1
  - libjpeg-turbo=3.0.0
  - liblapack=3.9.0
  - liblzma=5.6.4
  - libnetcdf=4.9.2
  - libnghttp2=1.64.0
  - libopenblas=0.3.28
  - libpng=1.6.46
  - libpq=16.7
  - librdkit=2024.03.6
  - libsqlite=3.48.0
  - libssh2=1.11.1
  - libtiff=4.7.0
  - libwebp-base=1.5.0
  - libxcb=1.17.0
  - libxml2=2.13.5
  - libzip=1.11.2
  - libzlib=1.3.1
  - llvm-openmp=19.1.7
  - lz4-c=1.10.0
  - matplotlib-base=3.10.0
  - mda-xdrlib=0.2.0
  - mdahole2-base=0.5.0
  - mdanalysis=2.8.0
  - mmtf-python=1.1.3
  - mrcfile=1.5.4
  - msgpack-python=1.1.0
  - munkres=1.1.4
  - natsort=8.4.0
  - ncurses=6.5
  - netcdf-fortran=4.6.1
  - netcdf4=1.7.2
  - networkx=3.4.2
  - numpy=1.26.4
  - ocl_icd_wrapper_apple=1.0.0
  - opencl-headers=2024.10.24
  - openjpeg=2.5.3
  - openmm=8.2.0
  - openssl=3.4.1
  - packaging=24.2
  - pandas=2.2.3
  - parmed=4.3.0
  - pathsimanalysis=1.2.0
  - patsy=1.0.1
  - pcre2=10.44
  - pdbfixer=1.11
  - perl=5.32.1
  - pillow=11.1.0
  - pip=25.0.1
  - pixman=0.44.2
  - pthread-stubs=0.4
  - pycairo=1.27.0
  - pyedr=0.8.0
  - pyparsing=3.2.1
  - python=3.12.8
  - python-dateutil=2.9.0.post0
  - python-tzdata=2025.1
  - python_abi=3.12
  - pytng=0.3.3
  - pytz=2024.1
  - qhull=2020.2
  - rdkit=2024.03.6
  - readline=8.2
  - reportlab=4.3.1
  - rlpycairo=0.2.0
  - scikit-learn=1.6.1
  - scipy=1.15.2
  - seaborn=0.13.2
  - seaborn-base=0.13.2
  - setuptools=75.8.0
  - six=1.17.0
  - snappy=1.2.1
  - sqlalchemy=2.0.38
  - statsmodels=0.14.4
  - threadpoolctl=3.5.0
  - tidynamics=1.1.2
  - tk=8.6.13
  - tqdm=4.67.1
  - typing-extensions=4.12.2
  - typing_extensions=4.12.2
  - tzdata=2025a
  - unicodedata2=16.0.0
  - waterdynamics=1.2.0
  - wheel=0.45.1
  - xorg-libice=1.1.2
  - xorg-libsm=1.2.5
  - xorg-libx11=1.8.11
  - xorg-libxau=1.0.12
  - xorg-libxdmcp=1.1.5
  - xorg-libxext=1.3.6
  - xorg-libxt=1.3.1
  - zlib=1.3.1
  - zstd=1.5.6
  - pip:
    - plinder==0.2.22
