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GitHub / MichaelaBrezinova / open_source_deep_docking_protocol
Open Source Deep Docking protocol (optimized)
Stars: 3
Forks: 0
Open Issues: 0
License: mit
Language: Jupyter Notebook
Repo Size: 1.58 MB
Dependencies:
217
Created: almost 2 years ago
Updated: 8 months ago
Last pushed: over 1 year ago
Last synced: about 1 year ago
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Dependencies
- cudatoolkit 10.0.*
- cudnn 7.6.*
- ipython
- matplotlib
- nccl 2.4.*
- numpy
- pandas
- pydot
- python 3.6.*
- rdkit
- scikit-learn
- tensorflow-gpu 1.15.*
requirements.txt
pypi
- absl-py =1.1.0=pyhd8ed1ab_0
- argon2-cffi =21.3.0=pypi_0
- argon2-cffi-bindings =21.2.0=pypi_0
- argparse =1.4.0=pypi_0
- astor =0.8.1=pyh9f0ad1d_0
- attrs =21.4.0=pyhd3eb1b0_0
- backcall =0.2.0=pyhd3eb1b0_0
- beautifulsoup4 =4.11.1=py37h06a4308_0
- blas =1.0=mkl
- bleach =5.0.0=pypi_0
- bottleneck =1.3.4=py37hce1f21e_0
- brotli =1.0.9=h166bdaf_7
- brotli-bin =1.0.9=h166bdaf_7
- bzip2 =1.0.8=h7b6447c_0
- c-ares =1.18.1=h7f98852_0
- ca-certificates =2022.4.26=h06a4308_0
- cached-property =1.5.2=hd8ed1ab_1
- cached_property =1.5.2=pyha770c72_1
- cairo =1.16.0=h19f5f5c_2
- certifi =2022.5.18.1=py37h06a4308_0
- cffi =1.15.0=py37hd667e15_1
- cycler =0.11.0=pyhd8ed1ab_0
- cython =0.29.32=pypi_0
- dbus =1.13.6=he372182_0
- debugpy =1.6.0=pypi_0
- decorator =5.1.1=pyhd3eb1b0_0
- defusedxml =0.7.1=pyhd3eb1b0_0
- entrypoints =0.4=py37h06a4308_0
- expat =2.4.8=h27087fc_0
- fastjsonschema =2.15.3=pypi_0
- fontconfig =2.13.1=h6c09931_0
- fonttools =4.33.3=py37h540881e_0
- freetype =2.11.0=h70c0345_0
- gast =0.5.3=pyhd8ed1ab_0
- giflib =5.2.1=h7b6447c_0
- glib =2.69.1=h4ff587b_1
- google-pasta =0.2.0=pyh8c360ce_0
- grpcio =1.38.1=py37hb27c1af_0
- gst-plugins-base =1.14.0=h8213a91_2
- gstreamer =1.14.0=h28cd5cc_2
- h5py =2.10.0=pypi_0
- hdbscan =0.8.28=pypi_0
- hdf5 =1.10.6=nompi_h7c3c948_1111
- icu =58.2=he6710b0_3
- importlib-metadata =4.11.4=py37h89c1867_0
- importlib-resources =5.8.0=pypi_0
- importlib_metadata =1.5.0=py37_0
- importlib_resources =5.2.0=pyhd3eb1b0_1
- iniconfig =1.1.1=pyhd3eb1b0_0
- intel-openmp =2021.4.0=h06a4308_3561
- ipykernel =6.15.0=pypi_0
- ipython =7.34.0=pypi_0
- ipython_genutils =0.2.0=pyhd3eb1b0_1
- ipywidgets =7.7.0=pypi_0
- jedi =0.18.1=py37h06a4308_1
- jinja2 =3.1.2=pypi_0
- joblib =1.1.0=pyhd3eb1b0_0
- jpeg =9e=h7f8727e_0
- jsonschema =4.6.0=pypi_0
- jupyter =1.0.0=pypi_0
- jupyter-client =7.3.4=pypi_0
- jupyter-console =6.4.3=pypi_0
- jupyter_client =7.2.2=py37h06a4308_0
- jupyter_core =4.10.0=py37h06a4308_0
- jupyterlab-pygments =0.2.2=pypi_0
- jupyterlab-widgets =1.1.0=pypi_0
- jupyterlab_pygments =0.1.2=py_0
- keras =2.3.1=0
- keras-applications =1.0.8=py_1
- keras-base =2.3.1=py37_0
- keras-preprocessing =1.1.2=pyhd8ed1ab_0
- keyutils =1.6.1=h166bdaf_0
- kiwisolver =1.4.2=py37h295c915_0
- krb5 =1.19.3=h3790be6_0
- lcms2 =2.12=h3be6417_0
- ld_impl_linux-64 =2.38=h1181459_1
- libboost =1.73.0=h3ff78a5_11
- libbrotlicommon =1.0.9=h166bdaf_7
- libbrotlidec =1.0.9=h166bdaf_7
- libbrotlienc =1.0.9=h166bdaf_7
- libcurl =7.79.1=h2574ce0_1
- libedit =3.1.20191231=he28a2e2_2
- libev =4.33=h516909a_1
- libffi =3.3=he6710b0_2
- libgcc-ng =11.2.0=h1234567_1
- libgfortran-ng =7.5.0=h14aa051_20
- libgfortran4 =7.5.0=h14aa051_20
- libgomp =11.2.0=h1234567_1
- libnghttp2 =1.43.0=h812cca2_1
- libpng =1.6.37=hbc83047_0
- libprotobuf =3.18.0=h780b84a_1
- libsodium =1.0.18=h7b6447c_0
- libssh2 =1.10.0=ha56f1ee_2
- libstdcxx-ng =11.2.0=h1234567_1
- libtiff =4.2.0=h85742a9_0
- libuuid =1.0.3=h7f8727e_2
- libwebp =1.2.2=h55f646e_0
- libwebp-base =1.2.2=h7f8727e_0
- libxcb =1.15=h7f8727e_0
- libxml2 =2.9.14=h74e7548_0
- llvmlite =0.39.0=pypi_0
- lz4-c =1.9.3=h295c915_1
- markdown =3.3.7=pyhd8ed1ab_0
- markupsafe =2.1.1=py37h7f8727e_0
- matplotlib =3.5.2=py37h89c1867_0
- matplotlib-base =3.5.2=py37hc347a89_0
- matplotlib-inline =0.1.3=pypi_0
- mistune =0.8.4=py37h14c3975_1001
- mkl =2021.4.0=h06a4308_640
- mkl-service =2.4.0=py37h7f8727e_0
- mkl_fft =1.3.1=py37hd3c417c_0
- mkl_random =1.2.2=py37h51133e4_0
- munkres =1.1.4=pyh9f0ad1d_0
- nb_conda =2.2.1=py37h06a4308_1
- nb_conda_kernels =2.3.1=py37h06a4308_0
- nbclient =0.6.4=pypi_0
- nbconvert =6.5.0=pypi_0
- nbformat =5.4.0=pypi_0
- ncurses =6.3=h7f8727e_2
- nest-asyncio =1.5.5=py37h06a4308_0
- notebook =6.4.12=pypi_0
- numba =0.56.0=pypi_0
- numexpr =2.8.1=py37h6abb31d_0
- numpy =1.21.6=pypi_0
- openeye-toolkits =2021.2.0=py37_0
- openssl =1.1.1o=h7f8727e_0
- packaging =21.3=pyhd3eb1b0_0
- pandas =1.3.5=py37h8c16a72_0
- pandocfilters =1.5.0=pyhd3eb1b0_0
- parso =0.8.3=pyhd3eb1b0_0
- pcre =8.45=h295c915_0
- pexpect =4.8.0=pyhd3eb1b0_3
- pickleshare =0.7.5=pyhd3eb1b0_1003
- pillow =9.0.1=py37h22f2fdc_0
- pip =21.2.2=py37h06a4308_0
- pixman =0.40.0=h7f8727e_1
- pluggy =1.0.0=py37h06a4308_1
- prometheus-client =0.14.1=pypi_0
- prometheus_client =0.13.1=pyhd3eb1b0_0
- prompt-toolkit =3.0.29=pypi_0
- protobuf =3.18.0=py37hcd2ae1e_0
- psutil =5.9.1=pypi_0
- ptyprocess =0.7.0=pyhd3eb1b0_2
- pv =1.6.6=h470a237_0
- py =1.11.0=pyhd3eb1b0_0
- py-boost =1.73.0=py37ha9443f7_11
- pycparser =2.21=pyhd3eb1b0_0
- pygments =2.12.0=pypi_0
- pynndescent =0.5.7=pypi_0
- pyparsing =3.0.4=pyhd3eb1b0_0
- pyprind =2.11.3=pypi_0
- pyqt =5.9.2=py37hcca6a23_4
- pyrsistent =0.18.1=pypi_0
- pytest =7.1.2=py37h06a4308_0
- python =3.7.13=h12debd9_0
- python-dateutil =2.8.2=pyhd3eb1b0_0
- python-fastjsonschema =2.15.1=pyhd3eb1b0_0
- python_abi =3.7=2_cp37m
- pytz =2022.1=py37h06a4308_0
- pyyaml =6.0=py37h540881e_4
- pyzmq =23.2.0=pypi_0
- qt =5.9.7=h5867ecd_1
- qtconsole =5.3.1=pypi_0
- qtpy =2.1.0=pypi_0
- rdkit =2020.09.1.0=py37hd50e099_1
- readline =8.1.2=h7f8727e_1
- scikit-learn =1.0.2=py37h51133e4_1
- scipy =1.7.3=py37hc147768_0
- seaborn =0.11.2=pypi_0
- send2trash =1.8.0=pyhd3eb1b0_1
- setuptools =61.2.0=py37h06a4308_0
- sip =4.19.8=py37hf484d3e_0
- six =1.16.0=pyhd3eb1b0_1
- smilite =2.3.0=pypi_0
- soupsieve =2.3.2.post1=pypi_0
- sqlite =3.38.3=hc218d9a_0
- tensorboard =1.14.0=py37_0
- tensorflow =1.14.0=h4531e10_0
- tensorflow-base =1.14.0=py37h4531e10_0
- tensorflow-estimator =1.14.0=py37h5ca1d4c_0
- termcolor =1.1.0=py_2
- terminado =0.15.0=pypi_0
- testpath =0.5.0=pyhd3eb1b0_0
- threadpoolctl =2.2.0=pyh0d69192_0
- tinycss2 =1.1.1=pypi_0
- tk =8.6.12=h1ccaba5_0
- tomli =1.2.2=pyhd3eb1b0_0
- tornado =6.1=py37h540881e_3
- tqdm =4.64.0=pypi_0
- traitlets =5.3.0=pypi_0
- typing_extensions =4.2.0=pyha770c72_1
- umap-learn =0.5.3=pypi_0
- unicodedata2 =14.0.0=py37h540881e_1
- wcwidth =0.2.5=pyhd3eb1b0_0
- webencodings =0.5.1=pypi_0
- werkzeug =2.1.2=pyhd8ed1ab_1
- wheel =0.37.1=pyhd3eb1b0_0
- widgetsnbextension =3.6.0=pypi_0
- wrapt =1.14.1=py37h540881e_0
- xz =5.2.5=h7f8727e_1
- yaml =0.2.5=h7f98852_2
- zeromq =4.3.4=h2531618_0
- zipp =3.8.0=pyhd8ed1ab_0
- zlib =1.2.12=h7f8727e_2
- zstd =1.4.9=haebb681_0