name: MDs2
channels:
  - openeye
  - acpype
  - conda-forge
  - omnia
  - defaults
dependencies:
  - _py-xgboost-mutex=2.0=cpu_0
  - acpype=2020.03.15.13.27=py37_0
  - alabaster=0.7.12=py_0
  - algopy=0.5.7=py_0
  - ambermini=16.16.0=7
  - appnope=0.1.0=py37hc8dfbb8_1001
  - arviz=0.7.0=py_0
  - astroid=2.3.3=py37_1
  - attrs=19.3.0=py_0
  - babel=2.8.0=py_0
  - backcall=0.1.0=py_0
  - biopython=1.76=py37h0b31af3_0
  - bleach=3.1.4=pyh9f0ad1d_0
  - blosc=1.18.1=h4a8c4bd_0
  - boost=1.72.0=py37hbf1eeb5_0
  - boost-cpp=1.72.0=hdf9ef73_0
  - boto=2.49.0=py_0
  - boto3=1.9.66=py37_0
  - botocore=1.12.189=py_0
  - brotlipy=0.7.0=py37h9bfed18_1000
  - bson=0.5.9=py_0
  - bz2file=0.98=py_0
  - bzip2=1.0.8=h0b31af3_2
  - ca-certificates=2020.4.5.1=hecc5488_0
  - cachetools=3.1.1=py_0
  - cairo=1.16.0=hec6a9b0_1003
  - cctools=927.0.2=h5ba7a2e_4
  - cerberus=1.3.2=py_0
  - certifi=2020.4.5.1=py37hc8dfbb8_0
  - cffi=1.14.0=py37h356ff06_0
  - cftime=1.1.1.2=py37h10e2902_0
  - chardet=3.0.4=py37hc8dfbb8_1006
  - clang=9.0.1=default_hf57f61e_0
  - clang-tools=9.0.1=default_hf57f61e_0
  - clang_osx-64=9.0.1=h05bbb7f_0
  - clangxx=9.0.1=default_hf57f61e_0
  - clangxx_osx-64=9.0.1=h05bbb7f_0
  - cloudpickle=1.3.0=py_0
  - clusterutils=0.3.1=py37_1
  - compiler-rt=9.0.1=h6a512c6_3
  - compiler-rt_osx-64=9.0.1=h99342c6_3
  - cryptography=2.9.2=py37he655712_0
  - curl=7.69.1=h2d98d24_0
  - cycler=0.10.0=py_2
  - cython=0.29.17=py37h570ac47_0
  - dbus=1.13.6=h2f22bb5_0
  - decorator=4.4.2=py_0
  - defusedxml=0.6.0=py_0
  - docopt=0.6.2=py_1
  - docutils=0.16=py37hc8dfbb8_1
  - entrypoints=0.3=py37hc8dfbb8_1001
  - expat=2.2.9=h4a8c4bd_2
  - fftw=3.3.8=nompi_h44ae4c8_1110
  - fftw3f=3.3.4=2
  - fontconfig=2.13.1=h6b1039f_1001
  - freetype=2.10.1=h8da9a1a_0
  - gensim=3.8.1=py37h4a8c4bd_1
  - gettext=0.19.8.1=h46ab8bc_1002
  - glib=2.64.2=h577aef8_0
  - google-api-core=1.17.0=py37hc8dfbb8_0
  - google-auth=1.14.1=pyh9f0ad1d_0
  - google-cloud-core=1.3.0=py_0
  - google-cloud-storage=1.28.0=pyh9f0ad1d_0
  - google-resumable-media=0.5.0=py_1
  - googleapis-common-protos=1.51.0=py37hc8dfbb8_2
  - h5py=2.10.0=nompi_py37h106b333_102
  - hdf4=4.2.13=h84186c3_1003
  - hdf5=1.10.5=nompi_h3e39495_1104
  - icu=64.2=h6de7cb9_1
  - idna=2.9=py_1
  - imagesize=1.2.0=py_0
  - importlib-metadata=1.6.0=py37hc8dfbb8_0
  - importlib_metadata=1.6.0=0
  - ipykernel=5.2.1=py37h43977f1_0
  - ipython=7.13.0=py37hc8dfbb8_2
  - ipython_genutils=0.2.0=py_1
  - ipywidgets=7.5.1=py_0
  - isort=4.3.21=py37hc8dfbb8_1
  - jedi=0.17.0=py37hc8dfbb8_0
  - jinja2=2.11.2=pyh9f0ad1d_0
  - jmespath=0.9.5=py_0
  - joblib=0.14.1=py_0
  - jpeg=9c=h1de35cc_1001
  - jsonschema=3.2.0=py37hc8dfbb8_1
  - jupyter=1.0.0=py_2
  - jupyter_client=6.1.3=py_0
  - jupyter_console=6.1.0=py_1
  - jupyter_core=4.6.3=py37hc8dfbb8_1
  - keyring=21.1.1=py37hc8dfbb8_2
  - kiwisolver=1.2.0=py37ha1cc60f_0
  - krb5=1.17.1=h1752a42_0
  - latexcodec=2.0.0=py_0
  - lazy-object-proxy=1.4.3=py37h9bfed18_2
  - ld64=450.3=h3c32e8a_4
  - libblas=3.8.0=16_openblas
  - libcblas=3.8.0=16_openblas
  - libclang=9.0.1=default_hf57f61e_0
  - libcurl=7.69.1=hc0b9707_0
  - libcxx=10.0.0=h1af66ff_2
  - libedit=3.1.20170329=hcfe32e1_1001
  - libffi=3.2.1=h4a8c4bd_1007
  - libgcc=4.8.5=1
  - libgfortran=4.0.0=2
  - libgpuarray=0.7.6=h1de35cc_1003
  - libiconv=1.15=h0b31af3_1006
  - liblapack=3.8.0=16_openblas
  - libllvm9=9.0.1=h7475705_1
  - libnetcdf=4.7.3=nompi_hda4e5f1_101
  - libopenblas=0.3.9=h3d69b6c_0
  - libpng=1.6.37=hbbe82c9_1
  - libpq=12.2=h489d428_1
  - libprotobuf=3.11.4=hd174df1_0
  - libsodium=1.0.17=h01d97ff_0
  - libssh2=1.8.2=hcdc9a53_2
  - libtiff=4.1.0=h2ae36a8_6
  - libwebp-base=1.1.0=h0b31af3_3
  - libxgboost=0.90=h4a8c4bd_4
  - libxml2=2.9.10=h53d96d6_0
  - llvm-openmp=10.0.0=h28b9765_0
  - lz4-c=1.9.2=h4a8c4bd_0
  - mako=1.1.0=py_0
  - markupsafe=1.1.1=py37h9bfed18_1
  - matplotlib=3.2.1=0
  - matplotlib-base=3.2.1=py37hddda452_0
  - mccabe=0.6.1=py_1
  - mdtraj=1.9.3=py37h3e38534_1
  - mistune=0.8.4=py37h9bfed18_1001
  - mock=3.0.5=py37hc8dfbb8_1
  - more-itertools=8.2.0=py_0
  - mpi=1.0=mpich
  - mpich=3.3.2=hc856adb_0
  - mpiplus=v0.0.1=py37_1000
  - msgpack-python=1.0.0=py37ha1cc60f_1
  - nbconvert=5.6.1=py37hc8dfbb8_1
  - nbformat=5.0.6=py_0
  - ncurses=6.1=h0a44026_1002
  - netcdf-fortran=4.5.2=nompi_h16a226e_103
  - netcdf4=1.5.3=nompi_py37hcf2264a_102
  - networkx=2.4=py_1
  - notebook=6.0.3=py37_0
  - nspr=4.20=h0a44026_1000
  - nss=3.47=hc0980d9_0
  - numdifftools=0.9.39=py_0
  - numexpr=2.7.1=py37h94625e5_1
  - numpy=1.18.1=py37h7687784_1
  - numpydoc=0.9.2=py_0
  - olefile=0.46=py_0
  - openbabel=3.0.0=py37h8e5abb1_1
  - openeye-toolkits=2019.10.2=py37_0
  - openforcefield=0.5.0=py37_0
  - openmm=7.4.1=py37_cuda101_rc_1
  - openmmtools=0.19.0=py37_1
  - openmoltools=0.8.6=py37_0
  - openssl=1.1.1g=h0b31af3_0
  - oset=0.1.3=py_1
  - packaging=20.1=py_0
  - packmol=1!18.013=0
  - pandas=1.0.1=py37h4f17bb1_0
  - pandoc=2.9.2.1=0
  - pandocfilters=1.4.2=py_1
  - parso=0.7.0=pyh9f0ad1d_0
  - patsy=0.5.1=py_0
  - pcre=8.44=h4a8c4bd_0
  - pdbfixer=1.6=py37_0
  - perl=5.26.2=haec8ef5_1006
  - pexpect=4.8.0=py37hc8dfbb8_1
  - pickleshare=0.7.5=py37hc8dfbb8_1001
  - pillow=7.1.2=py37hfd78ece_0
  - pip=20.0.2=py_2
  - pixman=0.38.0=h01d97ff_1003
  - pluggy=0.12.0=py_0
  - prometheus_client=0.7.1=py_0
  - prompt-toolkit=3.0.5=py_0
  - prompt_toolkit=3.0.5=0
  - protobuf=3.11.4=py37h570ac47_1
  - psutil=5.7.0=py37h9bfed18_1
  - ptyprocess=0.6.0=py_1001
  - py=1.8.1=py_0
  - py-xgboost=0.90=py37_4
  - pyasn1=0.4.8=py_0
  - pyasn1-modules=0.2.7=py_0
  - pybtex=0.22.2=py37hc8dfbb8_1
  - pybtex-docutils=0.2.2=py37hc8dfbb8_1
  - pycairo=1.19.1=py37h4e38901_3
  - pycodestyle=2.5.0=py_0
  - pycparser=2.20=py_0
  - pyflakes=2.2.0=pyh9f0ad1d_0
  - pygments=2.6.1=py_0
  - pygpu=0.7.6=py37h3b54f70_1000
  - pylint=2.4.4=py37_0
  - pymbar=3.0.5=py37h3b54f70_0
  - pymc3=3.8=py_0
  - pyopenssl=19.1.0=py_1
  - pyparsing=2.4.7=pyh9f0ad1d_0
  - pyqt=5.12.3=py37he22c54c_1
  - pyrsistent=0.16.0=py37h9bfed18_0
  - pysocks=1.7.1=py37hc8dfbb8_1
  - pytables=3.6.1=py37h6f8395a_1
  - pytest=5.4.1=py37hc8dfbb8_0
  - python=3.7.6=h90870a6_5_cpython
  - python-dateutil=2.8.1=py_0
  - python.app=1.2=py37h0b31af3_1201
  - python_abi=3.7=1_cp37m
  - pytz=2019.3=py_0
  - pyyaml=5.3.1=py37h9bfed18_0
  - pyzmq=19.0.0=py37haec44b1_1
  - qt=5.12.5=h514805e_3
  - qtawesome=0.7.1=pyh9f0ad1d_0
  - qtconsole=4.7.3=pyh9f0ad1d_0
  - qtpy=1.9.0=py_0
  - rdkit=2019.09.3=py37h56de688_1
  - readline=8.0=hcfe32e1_0
  - requests=2.23.0=pyh8c360ce_2
  - rope=0.16.0=py_0
  - rsa=4.0=py_0
  - s3transfer=0.1.13=py37_1001
  - scikit-learn=0.22.1=py37h3dc85bc_1
  - scipy=1.4.1=py37hce1b9e5_3
  - sdf=0.3.4=py37_1
  - seaborn=0.10.0=py_1
  - send2trash=1.5.0=py_0
  - setuptools=46.1.3=py37hc8dfbb8_0
  - six=1.14.0=py_1
  - smart_open=2.0.0=pyh9f0ad1d_0
  - snowballstemmer=2.0.0=py_0
  - sphinx=3.0.3=py_0
  - sphinxcontrib-applehelp=1.0.2=py_0
  - sphinxcontrib-bibtex=1.0.0=py_0
  - sphinxcontrib-devhelp=1.0.2=py_0
  - sphinxcontrib-htmlhelp=1.0.3=py_0
  - sphinxcontrib-jsmath=1.0.1=py_0
  - sphinxcontrib-qthelp=1.0.3=py_0
  - sphinxcontrib-serializinghtml=1.1.4=py_0
  - spyder=3.3.6=py37_0
  - spyder-kernels=0.5.2=py37_0
  - sqlite=3.30.1=h93121df_0
  - statsmodels=0.11.1=py37h9bfed18_1
  - tapi=1000.10.8=ha1b3eb9_4
  - terminado=0.8.3=py37hc8dfbb8_1
  - testpath=0.4.4=py_0
  - theano=1.0.4=py37h4a8c4bd_1001
  - tk=8.6.10=hbbe82c9_0
  - toml=0.10.0=py_0
  - tornado=6.0.4=py37h9bfed18_1
  - tqdm=4.45.0=pyh9f0ad1d_1
  - traitlets=4.3.3=py37hc8dfbb8_1
  - typed-ast=1.4.1=py37h0b31af3_0
  - urllib3=1.25.9=py_0
  - wcwidth=0.1.9=pyh9f0ad1d_0
  - webencodings=0.5.1=py_1
  - wheel=0.34.2=py_1
  - widgetsnbextension=3.5.1=py37_0
  - wrapt=1.12.1=py37h9bfed18_1
  - wurlitzer=2.0.0=py37hc8dfbb8_1
  - xarray=0.15.1=py_0
  - xgboost=0.90=py37h4a8c4bd_4
  - xlrd=1.2.0=py_0
  - xmltodict=0.12.0=py_0
  - xz=5.2.5=h0b31af3_0
  - yaml=0.2.4=h0b31af3_0
  - yank=0.25.2=py37_1
  - zeromq=4.3.2=h6de7cb9_2
  - zipp=3.1.0=py_0
  - zlib=1.2.11=h0b31af3_1006
  - zstd=1.4.4=h4b3e974_3
  - pip:
    - amberlite==16.0
    - ambertools==17.0
    - ensembl-rest==0.3.3
    - importlib-resources==1.3.1
    - intervaltree==3.0.2
    - mmpbsa-py==16.0
    - parmed==3.2.0
    - pdb4amber==1.7.dev0
    - pyqt5-sip==4.19.18
    - pyqtwebengine==5.12.1
    - pytraj==2.0.5
    - sander==16.0
    - scripttest==1.3
    - simplejson==3.17.0
    - solvationtoolkit==0.4.3
    - sortedcontainers==2.1.0
prefix: /Users/kadiliissaar/anaconda3/envs/MDs2