Open keshavd opened 5 years ago
Receiving a similar issue on another large SMILES string.
SMILES: [H]OC(=O)[C@]1([H])c2c([H])c(O[H])c([H])c(O[H])c2-c2c([H])c(c([H])c([H])c2O[H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N1[H])[C@]([H])(O[H])c1c([H])c([H])c(c(Cl)c1[H])Oc1c([H])c3c([H])c(c1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@](N([H])[H])(C([H])([H])[H])C1([H])[H])Oc1c([H])c([H])c(c([H])c1Cl)[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]3([H])C(=O)N2[H]
I noticed when I'm drawing some glycopeptides the output looks bizzare. Some examples I found include:
Balhimycin SMILES:
C[C@H]1C([C@@](C)(N)C[C@H](O[C@H]2[C@H]3C(N[C@H](C(O)=O)C4=CC(O)=CC(O)=C4C5=C(O)C=CC([C@@H](NC([C@H]6C7=CC(OC8=C(Cl)C=C2C=C8)=C(O[C@H]9[C@H](O)[C@H](O)[C@H](O)[C@@H](CO)O9)C(OC%10=C(Cl)C=C([C@@H](O)[C@@H](NC([C@H](NC)CC(C)C)=O)C(N[C@@H](CC(N)=O)C(N6)=O)=O)C=C%10)=C7)=O)C(N3)=O)=C5)=O)O1)=O
Avoparcin
SMILES:
O=C([C@@]([C@@](O[C@@H](C[C@@H](N)[C@H]1O)O[C@H]1C)([H])C(C=C2)=CC(Cl)=C2OC3=CC4=CC(OC5=CC=C6C=C5)=C3O[C@H](O[C@H](CO)[C@H]7O)[C@H](O[C@@H](C[C@@H](N)[C@H]8O)O[C@H]8C)[C@H]7O)([H])NC([C@@H]9NC([C@]4([H])NC([C@@](C(C=C%10)=CC=C%10O)([H])NC([C@]([C@]6([H])O[C@@H](O[C@H](CO)[C@H]%11O)[C@@H](O)[C@H]%11O)([H])NC([C@@](NC)([H])C(C=C%12)=CC=C%12O[C@H](O[C@@H](C)[C@@H]%13O)[C@H](O)[C@@H]%13O)=O)=O)=O)=O)=O)N[C@@H](C(O)=O)C%14=C(C(O)=CC(O)=C%14)C%15=CC9=CC=C%15O
Is there something wrong with these SMILES or does the package have a hard time rendering these structures?