Jchem cannot load this SMILES

User f50dadc210

18-07-2012 16:48:32

I got this compoud from NCBI,  http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?q=all&cid=46849825#ec


The smiles is CC[N+](CC)(CC)CC.C(#N)[C@@]12C3=C4C5=C6[C-]3C7(C8=C1C9=C1C2=C2[C@@]4(C3=C4[C@@]5(C5=C%10[C@@]6(C6=C%11C%10=C%10C%12=C%13C%11=C%11C%14=C%13C%13=C%15C%16=C%17C%13=C%12C%12=C%10C5=C4C4=C5C3=C2C2=C1C(=C%16C2=C5C%17=C%124)C1=C9C(=C8C%11=C67)C%14=C%151)C#N)C#N)C#N)C#N


It seems that Jchem cannot load this SMILES.  I guess there is infinite loop in the loading,  because it is asking more and more memory until it reach my computer limit(6GB in private working set of this process). 


I am using .net version of 5.10.0.385 JChem.   It is not .net specific issue.  I pasted this SMILES into http://www.chemaxon.com/marvin/sketch/index.php.  I got a blank applet area.


 


I only captured one SMILEs,but from my log file,  I can tell there are many other smiles which throws outof memory exception .


 


Thanks


Bin 

ChemAxon 60613ab728

19-07-2012 07:31:39

Hi Bin,


we are investigating your SMILES example.


Would it be possible to send us further SMILES examples for your out of memory exception errors.


Thank you,


Miklos

ChemAxon 25dcd765a3

25-07-2012 14:22:55

Hi Bin,


We have fixed this bug.


The next release Marvin 5.10.2 will contain the fix.


Thank you for the report, sorry for theinconvenience.