SMILES conversion

User f5e6ccf034

31-07-2005 04:16:59

I am no chemist. Which feature(s) of the attached molecule are causing


JChem to bomb when I try to convert it to SMILES?

ChemAxon a3d59b832c

01-08-2005 06:30:14

Hi,





It is the R-atoms which cause trouble.





In the next versions coming out soon (JChem 3.1 and Marvin 4.0) R-atoms will be converted to ANY atoms (*) during smiles export. Furthermore, cxsmiles (ChemAxon extended smiles: http://www.chemaxon.com/marvin/doc/user/cxsmiles-doc.html) will be able to represent R-atoms as well.





All the best,


Szabolcs