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env.yml
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env.yml
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name: diffback
channels:
- schrodinger
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _pytorch_select=0.2=gpu_0
- apbs=1.5=hd8ae8d1_0
- astor=0.8.1=pyh9f0ad1d_0
- attrs=19.1.0=py37_1
- backcall=0.1.0=py37_0
- beautifulsoup4=4.12.0=pyha770c72_0
- bhmm=0.6.3=py37h3010b51_1002
- black=22.6.0=py37h06a4308_0
- blas=1.0=mkl
- bleach=3.1.0=py37_0
- blosc=1.20.1=he1b5a44_0
- brotli-python=1.0.9=py37hb892b2f_3
- brotlipy=0.7.0=py37h27cfd23_1003
- bzip2=1.0.8=h516909a_3
- ca-certificates=2023.01.10=h06a4308_0
- certifi=2022.12.7=py37h06a4308_0
- cffi=1.12.3=py37h2e261b9_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.4=py37h06a4308_0
- collada2gltf=2.1.4=h6bb024c_0
- colorama=0.4.5=py37h06a4308_0
- cryptography=38.0.1=py37h9ce1e76_0
- cudatoolkit=10.0.130=0
- cudnn=7.6.0=cuda10.0_0
- curl=7.71.1=he644dc0_3
- cycler=0.10.0=py37_0
- dbus=1.13.6=h746ee38_0
- decorator=4.4.0=py37_1
- defusedxml=0.6.0=py_0
- dill=0.3.6=pyhd8ed1ab_1
- einops=0.4.1=pyhd8ed1ab_0
- entrypoints=0.3=py37_0
- expat=2.2.6=he6710b0_0
- flake8=4.0.1=pyhd3eb1b0_1
- flask=1.1.2=pyh9f0ad1d_0
- flask-compress=1.13=pyhd8ed1ab_0
- flit-core=3.6.0=pyhd3eb1b0_0
- fontconfig=2.13.0=h9420a91_0
- freemol=1.158=py_2
- freetype=2.9.1=h8a8886c_1
- glew=2.0.0=hfc679d8_1
- glib=2.56.2=hd408876_0
- gmp=6.1.2=h6c8ec71_1
- gst-plugins-base=1.14.0=hbbd80ab_1
- gstreamer=1.14.0=hb453b48_1
- h5py=2.10.0=nompi_py37h90cd8ad_104
- hdf4=4.2.13=0
- hdf5=1.10.6=nompi_h3c11f04_101
- hiplot=0.1.33=pyhd8ed1ab_0
- humanfriendly=10.0=py37h06a4308_1
- icu=58.2=h9c2bf20_1
- intel-openmp=2019.4=243
- ipdb=0.13.9=pyhd8ed1ab_0
- ipykernel=5.1.2=py37h39e3cac_0
- ipython=7.8.0=py37h39e3cac_0
- ipython_genutils=0.2.0=py37_0
- ipywidgets=7.5.1=py_0
- itsdangerous=2.1.2=pyhd8ed1ab_0
- jedi=0.15.1=py37_0
- jinja2=2.10.1=py37_0
- joblib=0.13.2=py37_0
- jpeg=9b=h024ee3a_2
- jsonschema=3.0.2=py37_0
- jupyter=1.0.0=py37_7
- jupyter_client=5.3.1=py_0
- jupyter_console=6.0.0=py37_0
- jupyter_core=4.5.0=py_0
- jupyterlab_widgets=3.0.3=pyhd8ed1ab_0
- kiwisolver=1.1.0=py37he6710b0_0
- krb5=1.17.1=h173b8e3_0
- libcurl=7.71.1=hcdd3856_3
- libedit=3.1.20181209=hc058e9b_0
- libffi=3.2.1=hd88cf55_4
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran-ng=7.3.0=hdf63c60_0
- libglu=9.0.0=he1b5a44_1001
- libholoplaycore=0.1.0_rc4=1
- libnetcdf=4.6.1=h2053bdc_4
- libopenblas=0.3.10=pthreads_hb3c22a3_4
- libpng=1.6.37=hbc83047_0
- libsodium=1.0.16=h1bed415_0
- libssh2=1.9.0=hab1572f_5
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.1.0=h2733197_0
- libuuid=1.0.3=h1bed415_2
- libxcb=1.13=h1bed415_1
- libxml2=2.9.9=hea5a465_1
- lzo=2.10=h516909a_1000
- markupsafe=1.1.1=py37h7b6447c_0
- matplotlib=3.2.1=0
- matplotlib-base=3.2.1=py37hef1b27d_0
- mccabe=0.7.0=pyhd3eb1b0_0
- mdshare=0.4.2=py37h89c1867_0
- mdtraj=1.9.4=py37h4112681_0
- mengine=1=h14c3975_1
- mistune=0.8.4=py37h7b6447c_0
- mkl=2019.4=243
- mkl-service=2.0.2=py37h7b6447c_0
- mkl_fft=1.0.14=py37ha843d7b_0
- mkl_random=1.0.2=py37hd81dba3_0
- mock=4.0.3=py37h89c1867_3
- mpeg_encode=1=h14c3975_1
- msmtools=1.2.5=py37h03ebfcd_1
- mtz2ccp4_px=1.0=h9ac9557_3
- multiprocess=0.70.11.1=py37h4abf009_0
- mypy_extensions=0.4.3=py37h06a4308_1
- nbconvert=5.5.0=py_0
- nbformat=4.4.0=py37_0
- ncurses=6.1=he6710b0_1
- nglview=3.0.3=pyh8a188c0_0
- ninja=1.9.0=py37hfd86e86_0
- notebook=6.0.0=py37_0
- numexpr=2.7.1=py37h0da4684_1
- olefile=0.46=py37_0
- openssl=1.1.1t=h7f8727e_0
- pandas=0.25.1=py37he6710b0_0
- pandoc=2.2.3.2=0
- pandocfilters=1.4.2=py37_1
- parso=0.5.1=py_0
- pathos=0.2.7=pyhd3deb0d_0
- pathspec=0.10.3=py37h06a4308_0
- pcre=8.43=he6710b0_0
- pdb2pqr=2.1.2+pymol=py_0
- pexpect=4.7.0=py37_0
- pickleshare=0.7.5=py37_0
- pip=19.2.2=py37_0
- platformdirs=2.5.2=py37h06a4308_0
- pmw=2.0.1=py37h89c1867_1006
- pox=0.3.2=pyhd8ed1ab_0
- ppft=1.7.6.6=pyhd8ed1ab_0
- progress_reporter=2.0=py_0
- prometheus_client=0.7.1=py_0
- prompt_toolkit=2.0.9=py37_0
- psutil=5.7.3=py37hb5d75c8_0
- ptyprocess=0.6.0=py37_0
- pycodestyle=2.8.0=pyhd3eb1b0_0
- pycollada=0.7.2=pyhd8ed1ab_0
- pycparser=2.19=py37_0
- pyemma=2.5.7=py37hb3f55d8_1
- pyflakes=2.4.0=pyhd3eb1b0_0
- pygments=2.4.2=py_0
- pykerberos=1.2.1=py37h74a8448_3
- pymol=2.4.1=py37h913975d_0
- pymol-bundle=2.4.1=0
- pymol-web-examples=2.4=1
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=2.4.2=py_0
- pyqt=5.9.2=py37h05f1152_2
- pyrsistent=0.14.11=py37h7b6447c_0
- pysocks=1.7.1=py37_1
- pytables=3.6.1=py37h56451d4_2
- python=3.7.3=h0371630_0
- python-dateutil=2.8.0=py37_0
- python_abi=3.7=2_cp37m
- pytz=2019.3=py_0
- pyyaml=6.0=py37h7f8727e_1
- pyzmq=18.1.0=py37he6710b0_0
- qt=5.9.7=h5867ecd_1
- qtconsole=4.5.4=py_0
- readline=7.0=h7b6447c_5
- rigimol=1.3=2
- scipy=1.3.1=py37h7c811a0_0
- seaborn=0.11.2=pyhd3eb1b0_0
- send2trash=1.5.0=py37_0
- setuptools=41.0.1=py37_0
- sip=4.19.8=py37hf484d3e_0
- six=1.12.0=py37_0
- snappy=1.1.8=he1b5a44_3
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sqlite=3.29.0=h7b6447c_0
- terminado=0.8.2=py37_0
- testpath=0.4.2=py37_0
- tk=8.6.8=hbc83047_0
- tomli=2.0.1=py37h06a4308_0
- tornado=6.0.3=py37h7b6447c_0
- tqdm=4.64.1=pyhd8ed1ab_0
- traitlets=4.3.2=py37_0
- typed-ast=1.4.3=py37h7f8727e_1
- typing_extensions=4.4.0=py37h06a4308_0
- wcwidth=0.1.7=py37_0
- webencodings=0.5.1=py37_1
- werkzeug=2.1.2=pyhd8ed1ab_1
- wheel=0.33.4=py37_0
- widgetsnbextension=3.5.1=py37_0
- xz=5.2.4=h14c3975_4
- yaml=0.2.5=h7b6447c_0
- zeromq=4.3.1=he6710b0_3
- zipp=3.11.0=py37h06a4308_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.3.7=h0b5b093_0
- pip:
- accelerate==0.14.0
- biopython==1.81
- brewer2mpl==1.4.1
- chardet==4.0.0
- ema-pytorch==0.1.0
- idna==2.10
- importlib-metadata==5.1.0
- jsonpatch==1.28
- jsonpointer==2.0
- numpy==1.21.6
- packaging==21.3
- pillow==8.1.0
- prody==2.4.0
- py3dmol==2.0.1.post1
- requests==2.25.1
- sidechainnet==0.7.6
- torch==1.7.1
- torchfile==0.1.0
- torchvision==0.8.2
- typing-extensions==3.7.4.3
- urllib3==1.26.3
- visdom==0.1.8.9
- websocket-client==0.57.0