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sin1/pybel

By sin1

Updated about 9 years ago

Debian where OpenBabel and Jupyter notebook installed

Image
0

99

sin1/pybel repository overview

about this image

  • Debian 9 where OpenBabel and Jupyter notebook installed
  • Jupyter setting
 c.NotebookApp.allow_root = True  
 c.NotebookApp.ip = '*'  
 c.NotebookApp.open_browser = False  
 c.NotebookApp.notebook_dir = '/notebook'  
 c.NotebookApp.token = 'pass'  

Notes

  • build
 sudo docker build -t sin1/pybel .  
  • run
 sudo docker run -itd -v "/notebook:/notebook" -p "8889:8888" --name babel sin1/pybel

Software dependencies

Software componentversion
jupyter4.3.0
python22.7.13
moldesign0.7.0
openbabel4.0.2
GNU Compiler Collection6.3.0

Sample code

 import nbmolviz
 import pybel
 mol = pybel.readstring( "smi","C1=NC2=C(N1)C(=NC=N2)N" )
 mol.make3D()
 nbmolviz.visualize(mol)

3D Model

Tag summary

Content type

Image

Digest

Size

474 MB

Last updated

about 9 years ago

docker pull sin1/pybel