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requirements.txt
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requirements.txt
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name: mscreen
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_gnu
- acpype=2021.02.05.22.15=pyhd8ed1ab_0
- ambertools=21.0=py38he7fa2f3_0
- arpack=3.7.0=hdefa2d7_2
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=py_2
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- boost=1.74.0=py38hc10631b_3
- boost-cpp=1.74.0=h312852a_4
- bzip2=1.0.8=h7f98852_4
- c-ares=1.17.1=h7f98852_1
- ca-certificates=2021.5.30=ha878542_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2021.5.30=py38h578d9bd_0
- cloudpickle=1.6.0=py_0
- curl=7.77.0=hea6ffbf_0
- cycler=0.10.0=py_2
- cython=0.29.23=py38h709712a_0
- decorator=5.0.9=pyhd8ed1ab_0
- fftw=3.3.9=nompi_h74d3f13_101
- fontconfig=2.13.1=hba837de_1005
- freetype=2.10.4=h0708190_1
- gettext=0.19.8.1=h0b5b191_1005
- greenlet=1.1.0=py38h709712a_0
- hdf4=4.2.15=h10796ff_3
- hdf5=1.10.6=nompi_h6a2412b_1114
- icu=68.1=h58526e2_0
- ipykernel=5.5.5=py38hd0cf306_0
- ipython=7.23.1=py38hd0cf306_0
- ipython_genutils=0.2.0=py_1
- jbig=2.1=h7f98852_2003
- jedi=0.18.0=py38h578d9bd_2
- jpeg=9d=h36c2ea0_0
- jupyter_client=6.1.12=pyhd8ed1ab_0
- jupyter_core=4.7.1=py38h578d9bd_0
- kiwisolver=1.3.1=py38h1fd1430_1
- krb5=1.19.1=hcc1bbae_0
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- lerc=2.2.1=h9c3ff4c_0
- libblas=3.9.0=9_openblas
- libcblas=3.9.0=9_openblas
- libcurl=7.77.0=h2574ce0_0
- libdeflate=1.7=h7f98852_5
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.3=he6710b0_2
- libgcc-ng=9.3.0=h2828fa1_19
- libgfortran-ng=9.3.0=hff62375_19
- libgfortran5=9.3.0=hff62375_19
- libglib=2.68.2=h3e27bee_0
- libgomp=9.3.0=h2828fa1_19
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=9_openblas
- libnetcdf=4.8.0=nompi_hcd642e3_103
- libnghttp2=1.43.0=h812cca2_0
- libopenblas=0.3.15=pthreads_h8fe5266_1
- libpng=1.6.37=h21135ba_2
- libsodium=1.0.18=h36c2ea0_1
- libssh2=1.9.0=ha56f1ee_6
- libstdcxx-ng=9.3.0=h6de172a_19
- libtiff=4.3.0=hf544144_1
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.0=h7f98852_2
- libxcb=1.13=h7f98852_1003
- libxml2=2.9.12=h72842e0_0
- libzip=1.7.3=h4de3113_0
- lz4-c=1.9.3=h9c3ff4c_0
- matplotlib-base=3.4.2=py38hcc49a3a_0
- matplotlib-inline=0.1.2=pyhd8ed1ab_2
- ncurses=6.2=he6710b0_1
- netcdf-fortran=4.5.3=nompi_hf3f1587_104
- nomkl=1.0=h5ca1d4c_0
- numpy=1.20.3=py38h9894fe3_1
- olefile=0.46=pyh9f0ad1d_1
- openbabel=3.1.1=py38hf4b5c11_1
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1k=h7f98852_0
- packmol=20.010=h86c2bf4_0
- pandas=1.2.4=py38h1abd341_0
- parmed=3.4.1=py38h709712a_0
- parso=0.8.2=pyhd8ed1ab_0
- pcre=8.44=he1b5a44_0
- perl=5.32.0=h36c2ea0_0
- pexpect=4.8.0=pyh9f0ad1d_2
- pickleshare=0.7.5=py_1003
- pillow=8.2.0=py38ha0e1e83_1
- pip=21.1.1=py38h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- prompt-toolkit=3.0.18=pyha770c72_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pycairo=1.20.0=py38hf61ee4a_1
- pygments=2.9.0=pyhd8ed1ab_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- python=3.8.10=hdb3f193_7
- python-dateutil=2.8.1=py_0
- python_abi=3.8=1_cp38
- pytz=2021.1=pyhd8ed1ab_0
- pyzmq=22.1.0=py38h2035c66_0
- rdkit=2021.03.2=py38hf8acc3d_0
- readline=8.1=h27cfd23_0
- reportlab=3.5.67=py38hadf75a6_0
- scipy=1.6.3=py38h7b17777_0
- setuptools=52.0.0=py38h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- spyder-kernels=2.0.3=py38h578d9bd_0
- sqlalchemy=1.4.15=py38h497a2fe_0
- sqlite=3.35.4=hdfb4753_0
- tk=8.6.10=hbc83047_0
- tornado=6.1=py38h497a2fe_1
- traitlets=5.0.5=py_0
- wcwidth=0.2.5=pyh9f0ad1d_2
- wheel=0.36.2=pyhd3eb1b0_0
- wurlitzer=2.1.0=py38h578d9bd_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.1=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-libxt=1.2.1=h7f98852_2
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.5=h7b6447c_0
- zeromq=4.3.4=h9c3ff4c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.5.0=ha95c52a_0
- pip:
- amberlite==16.0
- amberutils==21.0
- mmpbsa-py==16.0
- packmol-memgen==1.1.0rc0
- pdb4amber==20.1
- pytraj==2.0.6
- sander==16.0
prefix: /home/edd/anaconda3/envs/mscreen