aiidalab / aiidalab-widgets-base

Reusable widgets for AiiDAlab applications
MIT License
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SMILES bug #510

Closed cpignedoli closed 11 months ago

cpignedoli commented 11 months ago

As anticipated in issue #507 the following smile is not properly rendered. @danielhollas suggested already a solution "Interestingly, in my application that generates multiple conformers it works. It looks like passing useRandomCoordinates into EmbedMolecule fixes the issue."

CC1=C(C)C(C2=C3C=CC4=C(C5=C(C)C(C)=C(C6=C(C=CC=C7)C7=CC8=C6C=CC=C8)C(C)=C5C)C9=CC=C%10N9[Fe]%11(N%12C(C=CC%12=C(C%13=C(C)C(C)=C(C%14=C(C=CC=C%15)C%15=CC%16=C%14C=CC=C%16)C(C)=C%13C)C%17=CC=C2N%17%11)=C%10C%18=C(C)C(C)=C(C%19=C(C=CC=C%20)C%20=CC%21=C%19C=CC=C%21)C(C)=C%18C)N43)=C(C)C(C)=C1C%22=C(C=CC=C%23)C%23=CC%24=C%22C=CC=C%24

correct chemical sketch:

image

rendering from mathematica: image (3)