User 674e8cc0a3
12-12-2011 18:41:08
select jc_evaluate('C1CC2CC[C@H]1CC2', 'ringCount()') rings from dual;
>> returns 3, which is incorrect
select jc_evaluate('C1CC2CCC1CC2', 'ringCount()') rings from dual;
>> returns 2 when we remove the @H stereochemistry, which is the correct analysis
ChemAxon e08c317633
14-12-2011 11:47:36
Which version of JChem are you using?
With the latest (5.7) version 2 is returned for both input molecules.
evaluate -e "ringCount()" "C1CC2CC[C@H]1CC2"
2
evaluate -e "ringCount()" "C1CC2CCC1CC2"
2
Zsolt
User 674e8cc0a3
14-12-2011 21:18:04
Oracle environment: Oracle Database 11g Enterprise Edition Release 11.2.0.2.0 - 64bit Production PL/SQL Release 11.2.0.2.0 - Production CORE 11.2.0.2.0 Production TNS for Linux: Version 11.2.0.2.0 - Production NLSRTL Version 11.2.0.2.0 - Production JChem Server environment: Java VM vendor: Sun Microsystems Inc. Java version: 1.6.0_12 Java VM version: 11.2-b01 JChem version: 5.4.1.2 JChem Index version: 5040100 JDBC driver version: 11.1.0.7.0-Production
-DSN
ChemAxon e08c317633
15-12-2011 11:02:43
In JChem 5.4.1.2 ringCount() Chemical Terms function calculated 3 rings in molecule "C1CC2CC[C@H]1CC2", but it was fixed since then. Please upgrade to the latest JChem (5.7) and it will return the correct result (2).
Zsolt