Opps sorry, I posted the wrong smi string. It should be: C[C@]1(C2[C@](C3[C@@]([C@H](C(=C)CC3)C(=O)OC)(CC2)C)([C@@H](C(=O)C1)O)C)C
>From http://www.chemspider.com/Chemical-Structure.10480549.html Is it because there is a conflicting way in counting the index? One is starting at 0 and another at 1? I used Noel's code for making the network edges, he subtracts 1 from the atom index. On Thu, Aug 29, 2019, 14:19 Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: > I don't know where the problem lies, but that smiles > "C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O" cannot possibly > generate that picture. > > I have attached a depiction of the molecule from Open Babel. When I look > at the output from your source/target bond order, it definitely matches the > diagram (e.g., atoms 5-6 are a double bond, etc.) > > > Hope that helps, > -Geoff > > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu <geo...@pitt.edu> > twitter: @ghutchis > web: https://hutchison.chem.pitt.edu/ > > On Aug 26, 2019, at 11:41 PM, Spencer Trinh <trinh.kc...@gmail.com> wrote: > > C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O > > >
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