/
environment.yml
362 lines (362 loc) · 9.99 KB
/
environment.yml
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name: foldamers
channels:
- schrodinger/label/archive
- openeye
- intel
- anaconda
- conda-forge
- schrodinger
- ambermd
- omnia
- defaults
dependencies:
- _ipyw_jlab_nb_ext_conf=0.1.0=py36_0
- _libgcc_mutex=0.1=main
- alabaster=0.7.12=py36_0
- ambermini=16.16.0=7
- ambertools=19.0=0
- anaconda-client=1.7.2=py36_0
- anaconda-navigator=1.9.6=py36_0
- anaconda-project=0.8.2=py36_0
- apbs=1.5=h14c3975_3
- asn1crypto=0.24.0=py36_0
- astroid=2.2.5=py36_0
- astropy=3.0.5=py36h7b6447c_0
- atomicwrites=1.3.0=py36_1
- attrs=19.1.0=py36_1
- babel=2.7.0=py_0
- backcall=0.1.0=py36_0
- backports=1.0=py36_1
- backports.os=0.1.1=py36_0
- backports.shutil_get_terminal_size=1.0.0=py36_2
- beautifulsoup4=4.7.1=py36_1
- bitarray=0.8.3=py36h14c3975_0
- bkcharts=0.2=py36_0
- blas=1.1=openblas
- blaze=0.11.3=py36_0
- bleach=3.1.0=py36_0
- blosc=1.16.3=hd408876_0
- bokeh=1.0.4=py36_0
- boto=2.49.0=py36_0
- bottleneck=1.2.1=py36h035aef0_1
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2019.5.15=1
- cairo=1.14.12=h8948797_3
- cerberus=1.1=py_1
- certifi=2019.6.16=py36_1
- cffi=1.12.3=py36h2e261b9_0
- cftime=1.0.3.4=py36hdd07704_0
- chardet=3.0.4=py36_1003
- click=7.0=py36_0
- cloudpickle=0.8.0=py36_0
- clusterutils=0.3.1=py36_1
- clyent=1.2.2=py36_1
- colorama=0.4.1=py36_0
- conda=4.7.11=py36_0
- conda-build=3.17.8=py36_0
- conda-env=2.6.0=1
- conda-package-handling=1.3.11=py36_0
- conda-verify=3.1.1=py36_0
- contextlib2=0.5.5=py36_0
- cryptography=2.7=py36h1ba5d50_0
- curl=7.63.0=hbc83047_1000
- cycler=0.10.0=py36_0
- cython=0.29.6=py36he6710b0_0
- cytoolz=0.9.0.1=py36h14c3975_1
- dask=1.1.4=py36_1
- dask-core=1.1.4=py36_1
- datashape=0.5.4=py36_1
- dbus=1.13.2=h714fa37_1
- decorator=4.4.0=py36_1
- defusedxml=0.5.0=py36_1
- distributed=1.26.0=py36_1
- docopt=0.6.2=py36_1
- docutils=0.14=py36_0
- entrypoints=0.3=py36_0
- et_xmlfile=1.0.1=py36_0
- expat=2.2.6=he6710b0_0
- fastcache=1.0.2=py36h14c3975_2
- fastcluster=1.1.20=np112py36_0
- fftw3f=3.3.4=2
- filelock=3.0.10=py36_0
- flask=1.0.2=py36_1
- flask-cors=3.0.7=py36_0
- fontconfig=2.13.0=h9420a91_0
- freemol=1.158=py36_1
- freetype=2.9.1=h8a8886c_1
- fribidi=1.0.5=h7b6447c_0
- future=0.17.1=py36_0
- get_terminal_size=1.0.0=haa9412d_0
- gevent=1.4.0=py36h7b6447c_0
- glew=2.0.0=0
- glib=2.56.2=hd408876_0
- glob2=0.6=py36_1
- gmp=6.1.2=h6c8ec71_1
- gmpy2=2.0.8=py36h10f8cd9_2
- graphite2=1.3.12=h23475e2_2
- greenlet=0.4.15=py36h7b6447c_0
- gst-plugins-base=1.14.0=hbbd80ab_1
- gstreamer=1.14.0=hb453b48_1
- h5py=2.9.0=nompi_py36hf008753_1102
- harfbuzz=1.8.8=hffaf4a1_0
- hdf4=4.2.13=h3ca952b_2
- hdf5=1.10.4=hb1b8bf9_0
- heapdict=1.0.0=py36_2
- html5lib=1.0.1=py36_0
- icu=58.2=h9c2bf20_1
- idna=2.8=py36_0
- imageio=2.5.0=py36_0
- imagesize=1.1.0=py36_0
- importlib_metadata=0.8=py36_0
- intel-openmp=2019.1=144
- intelpython=2019.4=0
- ipykernel=5.1.0=py36h39e3cac_0
- ipython=7.3.0=py36h39e3cac_0
- ipython_genutils=0.2.0=py36_0
- ipywidgets=7.4.2=py36_0
- isort=4.3.15=py36_0
- itsdangerous=1.1.0=py36_0
- jbig=2.1=hdba287a_0
- jdcal=1.4=py36_0
- jedi=0.13.3=py36_0
- jeepney=0.4=py36_0
- jinja2=2.10.1=py36_0
- jpeg=9b=h024ee3a_2
- jsonschema=3.0.1=py36_0
- jupyter=1.0.0=py36_7
- jupyter_client=5.2.4=py36_0
- jupyter_console=6.0.0=py36_0
- jupyter_core=4.4.0=py36_0
- jupyterlab=0.35.4=py36hf63ae98_0
- jupyterlab_server=0.2.0=py36_0
- keyring=18.0.0=py36_0
- kiwisolver=1.0.1=py36hf484d3e_0
- krb5=1.16.1=h173b8e3_7
- latexcodec=1.0.1=py36_0
- lazy-object-proxy=1.3.1=py36h14c3975_2
- libarchive=3.3.3=h5d8350f_5
- libcurl=7.63.0=h20c2e04_1000
- libedit=3.1.20181209=hc058e9b_0
- libffi=3.2.1=hd88cf55_4
- libgcc=7.2.0=h69d50b8_2
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran=3.0.0=1
- libgfortran-ng=7.3.0=hdf63c60_0
- libglu=9.0.0=hf484d3e_1
- liblief=0.9.0=h7725739_1
- libnetcdf=4.6.1=h11d0813_2
- libopenblas=0.3.3=h5a2b251_3
- libpng=1.6.35=hbc83047_0
- libsodium=1.0.16=h1bed415_0
- libssh2=1.8.0=h1ba5d50_4
- libstdcxx-ng=8.2.0=hdf63c60_1
- libtiff=4.0.9=he85c1e1_2
- libtool=2.4.6=h7b6447c_5
- libuuid=1.0.3=h1bed415_2
- libxcb=1.13=h1bed415_1
- libxml2=2.9.8=h26e45fe_1
- libxslt=1.1.32=h1312cb7_0
- llvmlite=0.28.0=py36hd408876_0
- locket=0.2.0=py36_1
- lxml=4.3.0=py36hefd8a0e_0
- lz4-c=1.8.1.2=h14c3975_0
- lzo=2.10=h49e0be7_2
- markupsafe=1.1.1=py36h7b6447c_0
- matplotlib=3.0.2=py36h5429711_0
- mccabe=0.6.1=py36_1
- mdtraj=1.9.1=py36_0
- mengine=1=h14c3975_1
- mistune=0.8.4=py36h7b6447c_0
- mkl=2017.0.4=h4c4d0af_0
- mock=3.0.5=py36_0
- more-itertools=6.0.0=py36_0
- mpc=1.1.0=h10f8cd9_1
- mpeg_encode=1=h14c3975_1
- mpfr=4.0.1=hdf1c602_3
- mpi4py=2.0.0=py36_2
- mpich=3.2=4
- mpmath=1.1.0=py36_0
- msgpack-python=0.6.1=py36hfd86e86_1
- msmbuilder=3.8.0=np112py36_0
- mtz2ccp4_px=1.0=h9ac9557_3
- multipledispatch=0.6.0=py36_0
- navigator-updater=0.2.1=py36_0
- nbconvert=5.4.1=py36_3
- nbformat=4.4.0=py36_0
- ncurses=6.1=he6710b0_1
- netcdf4=1.4.2=py36h808af73_0
- networkx=2.2=py36_1
- nltk=3.4=py36_1
- nose=1.3.7=py36_2
- notebook=5.7.6=py36_0
- numba=0.43.0=py36h962f231_0
- numexpr=2.6.9=py36h637b7d7_1000
- numpy=1.12.1=py36_0
- numpydoc=0.9.1=py_0
- odo=0.5.1=py36_0
- olefile=0.46=py36_0
- openblas=0.2.19=2
- openeye-toolkits=2019.4.2=py36_0
- openmm=7.3.1=py36_cuda92_rc_2
- openmmtools=0.16.0=py36_0
- openmoltools=0.8.3=py36_0
- openpyxl=2.6.1=py36_1
- openssl=1.1.1=h7b6447c_0
- oset=0.1.3=py36_1
- packaging=19.0=py36_0
- pandas=0.24.2=py36he6710b0_0
- pandoc=1.19.2.1=hea2e7c5_1
- pandocfilters=1.4.2=py36_1
- panedr=0.5.2=py_0
- pango=1.42.4=h049681c_0
- parso=0.3.4=py36_0
- partd=0.3.10=py36_1
- patchelf=0.9=he6710b0_3
- path.py=11.5.0=py36_0
- pathlib2=2.3.3=py36_0
- patsy=0.5.1=py36_0
- pbr=5.3.0=py_0
- pcre=8.42=h439df22_0
- pdb2pqr=2.1.1=py36_1
- pdbfixer=1.5=py36_0
- pep8=1.7.1=py36_0
- pexpect=4.6.0=py36_0
- pickleshare=0.7.5=py36_0
- pillow=5.4.1=py36h34e0f95_0
- pip=19.1.1=py36_0
- pixman=0.34.0=hceecf20_3
- pkginfo=1.5.0.1=py36_0
- pluggy=0.9.0=py36_0
- ply=3.11=py36_0
- pmw=2.0.1=py36_2
- prometheus_client=0.6.0=py36_0
- prompt_toolkit=2.0.9=py36_0
- psutil=5.6.1=py36h7b6447c_0
- ptyprocess=0.6.0=py36_0
- py=1.8.0=py36_0
- py-lief=0.9.0=py36h7725739_1
- pybtex=0.18=py36_0
- pybtex-docutils=0.2.1=py36_1
- pycodestyle=2.5.0=py36_0
- pycosat=0.6.3=py36h14c3975_0
- pycparser=2.19=py36_0
- pycrypto=2.6.1=py36h14c3975_9
- pycurl=7.43.0.2=py36h1ba5d50_0
- pyflakes=2.1.1=py36_0
- pygments=2.4.2=py_0
- pyhmc=0.1.2=np112py36_1
- pylint=2.3.1=py36_0
- pymbar=3.0.1.beta0=np112py36_0
- pymol=2.0.6=py36_0
- pyodbc=4.0.26=py36he6710b0_0
- pyopenssl=19.0.0=py36_0
- pyparsing=2.4.0=py_0
- pyqt=5.9.2=py36h05f1152_2
- pyrsistent=0.14.11=py36h7b6447c_0
- pysocks=1.7.0=py36_0
- pytables=3.5.2=py36h71ec239_1
- pytest=4.3.1=py36_0
- pytest-arraydiff=0.3=py36h39e3cac_0
- pytest-astropy=0.5.0=py36_0
- pytest-doctestplus=0.3.0=py36_0
- pytest-openfiles=0.3.2=py36_0
- pytest-remotedata=0.3.1=py36_0
- python=3.6.9=h265db76_0
- python-dateutil=2.8.0=py36_0
- python-libarchive-c=2.8=py36_6
- pytz=2019.1=py_0
- pywavelets=1.0.2=py36hdd07704_0
- pyyaml=5.1.1=py36h7b6447c_0
- pyzmq=17.1.2=py36h14c3975_0
- qt=5.9.7=h5867ecd_1
- qtawesome=0.5.7=py36_1
- qtconsole=4.4.3=py36_0
- qtpy=1.7.0=py36_1
- readline=7.0=h7b6447c_5
- requests=2.22.0=py36_0
- rigimol=1.3=2
- rope=0.12.0=py36_0
- ruamel_yaml=0.15.46=py36h14c3975_0
- scikit-image=0.14.2=py36he6710b0_0
- scikit-learn=0.18.1=np112py36_blas_openblas_200
- scipy=0.18.1
- seaborn=0.9.0=py36_0
- secretstorage=3.1.1=py36_0
- send2trash=1.5.0=py36_0
- setuptools=41.0.1=py36_0
- simplegeneric=0.8.1=py36_2
- singledispatch=3.4.0.3=py36_0
- sip=4.19.8=py36hf484d3e_0
- six=1.12.0=py36_0
- snappy=1.1.7=hbae5bb6_3
- snowballstemmer=1.9.0=py_0
- sortedcollections=1.1.2=py36_0
- sortedcontainers=2.1.0=py36_0
- soupsieve=1.8=py36_0
- sphinx=2.1.2=py_0
- sphinxcontrib=1.0=py36_1
- sphinxcontrib-applehelp=1.0.1=py_0
- sphinxcontrib-bibtex=0.3.2=py36_0
- sphinxcontrib-devhelp=1.0.1=py_0
- sphinxcontrib-htmlhelp=1.0.2=py_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.2=py_0
- sphinxcontrib-serializinghtml=1.1.3=py_0
- sphinxcontrib-websupport=1.1.0=py36_1
- spyder=3.3.3=py36_0
- spyder-kernels=0.4.2=py36_0
- sqlalchemy=1.3.1=py36h7b6447c_0
- sqlite=3.29.0=h7b6447c_0
- statsmodels=0.9.0=py36h035aef0_0
- sympy=1.3=py36_0
- tbb=2019.4=hfd86e86_0
- tblib=1.3.2=py36_0
- terminado=0.8.1=py36_1
- testpath=0.4.2=py36_0
- tk=8.6.8=hbc83047_0
- toolz=0.9.0=py36_0
- tornado=6.0.1=py36h7b6447c_0
- tqdm=4.31.1=py36_1
- traitlets=4.3.2=py36_0
- typed-ast=1.3.1=py36h7b6447c_0
- unicodecsv=0.14.1=py36_0
- unixodbc=2.3.7=h14c3975_0
- urllib3=1.24.2=py36_0
- vmd=1.9.3=hf484d3e_1
- wcwidth=0.1.7=py36_0
- webencodings=0.5.1=py36_1
- werkzeug=0.14.1=py36_0
- wheel=0.33.4=py36_0
- widgetsnbextension=3.4.2=py36_0
- wrapt=1.11.1=py36h7b6447c_0
- wurlitzer=1.0.2=py36_0
- xlrd=1.2.0=py36_0
- xlsxwriter=1.1.5=py36_0
- xlwt=1.3.0=py36_0
- xorg-fixesproto=5.0=h14c3975_1002
- xorg-inputproto=2.3.2=h14c3975_1002
- xorg-kbproto=1.0.7=h14c3975_1002
- xorg-libx11=1.6.7=h14c3975_1000
- xorg-libxext=1.3.4=h516909a_0
- xorg-libxfixes=5.0.3=h516909a_1004
- xorg-libxi=1.7.9=h516909a_1002
- xorg-libxinerama=1.1.4=hf484d3e_1000
- xorg-xextproto=7.3.0=h14c3975_1002
- xorg-xproto=7.0.31=h14c3975_1007
- xz=5.2.4=h14c3975_4
- yaml=0.1.7=had09818_2
- yank=0.21.2=py36_0
- zeromq=4.2.5=hf484d3e_1
- zict=0.1.4=py36_0
- zipp=0.3.3=py36_1
- zlib=1.2.11=h7b6447c_3
- zstd=1.3.7=h0b5b093_0
- pip:
- deap==1.3.0
- packmol-memgen==1.0.5rc0
- parmed==3.2.0
- pdb4amber==1.7.dev0
- pymsmt==19.0
- pytraj==2.0.5
- sander==16.0
- sklearn-genetic==0.2