fullerene beautification?

Hi,


is there a way to beautify the [60]fullerene? I will not post a picture here of the fullerene. But the smiles is this one, or any other c60 smiles i guess:





C12=C3C4=C5C6=C7C8=C5C9=C%10C%11=C%12C9=C4C1=C%13C%14=C%15C(=C%12%13)C%16=C%11C%17=C%18C%10=C8C%19=C%18C%20=C%21C%22=C%23C%24=C%25C%26=C%27C%28=C(C3=C6C%28=C%29C7=C%19C%30=C%20C%22=C%25C%27=C%29%30)C%31=C%26C(C%14=C2%31)=C%24C%15=C%23C%16=C%17%21





or





C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23








I tried to generate a 3D structure (looks fine) and then clean 2D but this introduces some numbers and letters in the structures but does not clean at all. During the 3D cleaning also the number of aromatic fused bonds increased from 11 to 15, but fulleren does not follow Hueckel I read.





I think if these guys are hard to beautify then at least a static workaround like, detect c60 or any other c5,c6 aromatic system and get hand-beautified template, apply it and show beautified structure should be fine.





Tobias

Hi Tobias,





The next major Marvin version (5.0, coming out soon), will have a brand new 2D cleaning algorithm. The current development version generates the attached layouts for your two smiles.





In the meantime, you can use the C60 templates from Insert > Templates > Aromatics.





Regards,


Szabolcs





P.S. It seems that both smiles strings you provided aromatizes correctly.

Hi Szabolcs,





thank you, I will try with some carbon meshes and carbon tubes later.





Tobias