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Update Open Babel #13

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bbucior opened this issue Mar 6, 2019 · 0 comments
Open

Update Open Babel #13

bbucior opened this issue Mar 6, 2019 · 0 comments
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bbucior commented Mar 6, 2019

Generating 2D line drawings in the MOFid web interface is currently buggy due to a regression in the upstream Open Babel project. openbabel/openbabel#1902 patched this bug and needs to be incorporated into the MOFid version of Open Babel. It would also be nice to re-sync the MOFid version with the upstream project once the PR for periodic boundary conditions is merged.
@bbucior bbucior self-assigned this Mar 6, 2019
bbucior added a commit that referenced this issue Apr 15, 2019
@bbucior
Manually import openbabel PR to fix coordinate viz
f3b0341 
Applied changes to openbabel/src/mcdlutil.cpp from openbabel/openbabel#1902 to fix the generation of 2D coordinates, which is essential to convert the SMILES and display molecules on the website.  This commit addresses the most important parts of #13 though it would still be good to fully merge the Open Babel version long-term.
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