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geometric_gnn_101.ipynb : py3Dmol==1.8.0 does not work in current Google Colab (and in recent local Jupyter) #13

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smg3d opened this issue Aug 2, 2024 · 0 comments

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@smg3d
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smg3d commented Aug 2, 2024

In geometric_gnn_101.ipynb, the py3Dmol installation specifies version 1.8.0:

!pip install -q py3Dmol==1.8.0

On both my external setup (Google Colab Pro / Chrome 127.0.6533.88) and local setup (jupyterlab 4.0.11 / Chrome 127.0.6533.88), the py3dmol 1.8.0 (as well as 1.8.1 and 2.0.0) does not display structures. py3dmol works as expected for any version > 2.0.0 (starting from 2.0.0.post1).

For a quick test on Google Colab :

# DOES NOT WORK
!pip install py3Dmol==1.8.0

import py3Dmol
view = py3Dmol.view(query='pdb:1ubq')
view.setStyle({'cartoon':{'color':'spectrum'}})
view
# WORKS
!pip install py3Dmol==2.0.0.post1

import py3Dmol
view = py3Dmol.view(query='pdb:1ubq')
view.setStyle({'cartoon':{'color':'spectrum'}})
view

Note : problem not likely to be with my Chrome setup (Arch Linux) since I get the same results with another gmail account, on windows/vmware and on macos/vmware.

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