jc_molconvert function broken in 3.1 JChem cartridge

User f698d0529d

02-09-2005 09:51:49

Hello


On a 3.0.12 or 3.0.13 version of JChem, the following work no problem





select jc_molconvert('c1ccccc1', 'smiles') from dual;





select jc_molconvert('C1C=CC=CC=1', 'smiles') from dual;





However, on a 3.1 version, I get





"Exception : cannot import chime format" for the first one and "Exception : file format not recognized" for the second.





Incidentally, the reason I want to use the function is to use JChem to determine whether the query is a SMILES or a SMARTS. I was predicting that if it is a SMARTS, then jc_molconvert with the 'smiles' argument would either return null or an empty string, or throw an error, or something I could detect. Is there a better way to do what I want to do?





Thanks


Mark

ChemAxon aa7c50abf8

02-09-2005 10:05:44

Mark,





This is a bug in JChem 3.1 (Cartridge). It will be fixed in JChem 3.1.1.





Peter

User f698d0529d

02-09-2005 15:33:26

Thanks for that.





Do you have an opinion/idea on how to determine if a string is a valid SMILES or should be treated as a SMARTS, using the JChem cartridge? (I cannot directly access the JChem java object library from my application)





Previously, I had devised a regular expression to look at the string, but this was not satisfactory.





Mark

User f698d0529d

02-09-2005 15:35:50

Actually, don't worry, I think I have figured out a way.


Thanks