Certain SMILES / structures lock up marvin5

User 1cab753e44

16-09-2008 18:02:41

Using marvin v5.1.1.


If I copy the following SMILES string for digitonin into the Marvin applet panel my system just locks up:








I have tried both


Canonical SMILES:


CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1





Isomeric SMILES:


C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1





pubmed reference to SMILES strings:


http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=6537502&loc=ec_rcs





Can anyone else verify?


It is a bit large, but my client has larger molecules that render without problem.

ChemAxon 25dcd765a3

16-09-2008 21:20:35

You are right. This is a rendering problem (generating 2D coordinates).


We know about this already and will fix it in 5.1.2.





Thank you for the report.


Andras