Hello Sergey,
I was testing gen2D on a large dataset of molecule and I found an
exception. The following command will trigger it (although the error
is caught by two "catch" statements internally and it doesn't
segfault):
obabel
-:"O(c1cc2c3c4c[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5cc6c7c([nH]c8c7cc(OC)cc8)ccc6cc5)ccc4ccc3[nH]c2cc1)C"
--gen2d -osdf
This is caused by calling void TSimpleMolecule::unitVector() with an
atomNumber of -1. The cause of this appears to be line 5780
("tm.addAsTemplate(*emTemplate,templateAN,fragmentAN,-1,-1,true);")
where templateAN is -1.
- Noel
PS If you are looking into the problem, could you use the version of
the code that's in subversion....
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