jc_equals() search problem

We have a table CPD with SMILES field.





When I run the following SQL:





SELECT SMILES FROM CPD WHERE ID=100





It returns the following SMILES string:





CC[N@@+]1(C)CC[C@@](O)([C@H](C1)C(=O)c2ccc(C)cc2)c3ccc(C)cc3





however, when I run:





SELECT * FROM CPD WHERE jc_equals(SMILES, (SELECT SMILES FROM CPD WHERE ID=100))=1





it returns nothing.





In the related jchem index table, the CD_SMILES at the RID of above compound has been changed to:





CC[N@+]1(C)CC[C@@](O)([C@H](C1)C(=O)c2ccc(C)cc2)c3ccc(C)cc3





The jchem index was built without any problem.





SELECT * FROM CPD WHERE jc_equals(SMILES, 'CC[N@@+]1(C)CC[C@@](O)([C@H](C1)C(=O)c2ccc(C)cc2)c3ccc(C)cc3')=1





returns nothing.





SELECT * FROM CPD WHERE jc_equals(SMILES, 'CC[N@+]1(C)CC[C@@](O)([C@H](C1)C(=O)c2ccc(C)cc2)c3ccc(C)cc3')=1





returns the original data at ID=100.

Hi,








This stereo handling bug has already been fixed in the latest Marvin version, and it will be fixed in the next major JChem version (3.2).


JChem 3.2. is expected to be released in a couple of weeks.





Best regards,





Szilard