Hi Greg, Sure, it works better with py3dmol installed... Many thanks !
Jean-Marc Le 23/02/2021 à 18:15, Greg Landrum a écrit :
Hi Jean-Marc, Hmm, which version of py3dmol do you have installed? I have v0.8.0: $ conda list | grep 3dmol py3dmol 0.8.0 py_0 conda-forge -gregOn Tue, Feb 23, 2021 at 5:22 PM Jean-Marc Nuzillard <[email protected] <mailto:[email protected]>> wrote:Dear all, I tried to reproduce the workflow in the recent blog post by Greg https://greglandrum.github.io/rdkit-blog/conformers/exploration/2021/02/22/etkdg-and-distance-constraints.html <https://greglandrum.github.io/rdkit-blog/conformers/exploration/2021/02/22/etkdg-and-distance-constraints.html> and everything was running fine up to IPythonConsole.drawMol3D(m,confId=cids[1]) that returned: AttributeError Traceback (most recent call last) <ipython-input-4-abde4476d009> in <module> ----> 1 IPythonConsole.drawMol3D(m,confId=cids[1]) ~\Anaconda3\envs\rdkit3\lib\site-packages\rdkit\Chem\Draw\IPythonConsole.py in drawMol3D(m, view, confId, drawAs, bgColor, size) 71 size = molSize_3d 72 if view is None: ---> 73 view = py3Dmol.view(width=size[0], height=size[1]) 74 view.removeAllModels() 75 try: AttributeError: module 'py3Dmol' has no attribute 'view' I am using a freshly installed rdkit 2020.09.4 from conda under windows. Is there something I can do to see the 3D structure? Best, Jean-Marc Nuzillard _______________________________________________ Rdkit-discuss mailing list [email protected] <mailto:[email protected]> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss <https://lists.sourceforge.net/lists/listinfo/rdkit-discuss>
-- Jean-Marc Nuzillard Directeur de Recherches au CNRS Institut de Chimie Moléculaire de Reims CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 03 26 91 82 10 Fax : 03 26 91 31 66 http://www.univ-reims.fr/icmr http://eos.univ-reims.fr/LSD/CSNteam.html http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/
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