py3Dmol¶
A simple IPython/Jupyter widget to embed an interactive 3Dmol.js viewer in a notebook.
The widget is completely static, which means the viewer doesn't need a running IPython kernel to be useful and web pages and presentations generated from the notebook will work as expected. However, this also means there is only one-way communication between the notebook and the viewer.
Installation¶
From PyPI:
pip install py3Dmol
API¶
The returned view object has the exact same API as 3Dmol.GLViewer with the exception that functions return None.
In [1]:
import py3Dmol
In [2]:
p = py3Dmol.view(query='pdb:1ycr')
p.setStyle({'cartoon': {'color':'spectrum'}})
p.show()
Out[2]:
In [3]:
xyz = '''4
* (null), Energy -1000.0000000
N 0.000005 0.019779 -0.000003 -0.157114 0.000052 -0.012746
H 0.931955 -0.364989 0.000003 1.507100 -0.601158 -0.004108
H -0.465975 -0.364992 0.807088 0.283368 0.257996 -0.583024
H -0.465979 -0.364991 -0.807088 0.392764 0.342436 0.764260
'''
In [4]:
xyzview = py3Dmol.view(width=400,height=400)
xyzview.addModel(xyz,'xyz',{'vibrate': {'frames':10,'amplitude':1}})
xyzview.setStyle({'stick':{}})
xyzview.setBackgroundColor('0xeeeeee')
xyzview.animate({'loop': 'backAndForth'})
xyzview.zoomTo()
xyzview.show()
Out[4]:
Display local file.
In [5]:
benz='''
RDKit 3D
6 6 0 0 0 0 0 0 0 0999 V2000
-0.9517 0.7811 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2847 1.3329 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2365 0.5518 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9517 -0.7811 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2847 -1.3329 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2365 -0.5518 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
M END
$$$$'''
view = py3Dmol.view()
view.addModel(benz,'sdf')
view.setStyle({'stick':{}})
view.setStyle({'model':0},{'stick':{'colorscheme':'cyanCarbon'}})
view.zoomTo()
Out[5]:
In [6]:
view = py3Dmol.view(query='pdb:1dc9',linked=True,viewergrid=(2,2))
view.setViewStyle({'style':'outline','color':'black','width':0.1})
view.setStyle({'cartoon':{'arrows':True, 'tubes':True, 'style':'oval', 'color':'white'}})
view.addModel(benz,'sdf',viewer=(1,1))
view
Out[6]:
In [7]:
view = py3Dmol.view(query='pdb:1ycr')
chA = {'chain':'A'}
chB = {'chain':'B'}
view.setStyle(chA,{'cartoon': {'color':'spectrum'}})
view.addSurface(py3Dmol.VDW,{'opacity':0.7,'color':'white'}, chA)
view.setStyle(chB,{'stick':{}})
view.show()
Out[7]:
In [8]:
view = py3Dmol.view(query='pdb:5ire',options={'doAssembly':True})
view.setStyle({'cartoon':{'color':'spectrum'}})
view.show()
Out[8]:
Color by temperature factors
In [9]:
view = py3Dmol.view(query='pdb:1ycr')
view.setStyle({'cartoon': {'color':'white'}})
view.addSurface(py3Dmol.VDW,{'opacity':0.7,'colorscheme':{'prop':'b','gradient':'sinebow','min':0,'max':70}})
Out[9]:
Generate an inline image of what is currently in the viewer (all white if the structure hasn't loaded yet).
In [10]:
png = view.png()
png
Out[10]:
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