User 70dc09049e
24-02-2006 13:52:43
Hi,
Normally we could expect sub-structure search on CNC to include all of the compounds retrieved with sub-structure search on C1CCNCC1. However it happens not to be the case with JCHEM.
Could you give me any information on that issue.
Thank you
Pierre-Olivier
ChemAxon a3d59b832c
27-02-2006 13:17:40
Hi Pierre-Olivier,
In the meantime I made some tests with the above queries on different data sets, but CNC hits all included C1CCNCC1 hits. Could you send us
some details about your experience with inconsistent results?
Best regards,
Szabolcs
User 70dc09049e
06-03-2006 16:00:24
Hi Szabolcs
for instance the following structure CC(=O)N1CCC(=O)CC1 is retrieved with a sub structure search on C1CCNCC1 but not on CNC
Pierre-Olivier
ChemAxon a3d59b832c
06-03-2006 16:22:54
Dear Pierre-Olivier,
I tried your structure, but I could not reproduce the problem in the current JChem release. I tried these online example pages:
http://www.chemaxon.com/jchem/examples/sss/index.jsp
http://www.chemaxon.com/jchem/examples/jsp1_x/index.jsp
(table editexample - I inserted your structure there.)
Can you send some more details about the environment where this problem occurred?
(Exact JChem version, whether this problem occurs with the database or API,
custom standardization on the table or search options used...)
Best regards,
Szabolcs
User 70dc09049e
06-03-2006 16:57:02
Hi Szabolcs,
I am currently using JCHEM version 2.1 and I don't make any standardization except aromatizing the structure.
Best regards
Pierre-Olivier
ChemAxon a3d59b832c
07-03-2006 07:32:02
Dear Pierre-Olivier,
The JChem version you are using is very outdated. I strongly recommend an upgrade to the current version (JChem 3.1.5. - you are entitled to free upgrade when paying yearly support fees).
Version 2.1. is nearly 3 years old and since that time 4 major versions of JChem came out. Countless bugs have been fixed during these versions and the stability of the product increased substantially.
Best regards,
Szabolcs