Error building domain index in 6.1.2

Hi,

I'm attempting to execute the following commands after an import of the CHEM_STRUCTURE table.  If it's not obvious, the STRUCTURE_MOLFILE column contains the molblocks:

call jchem_core_pkg.use_password('MyPassword');

drop index structure_molfile$x;

CREATE INDEX STRUCTURE_MOLFILE$x ON CHEM_STRUCTURE(STRUCTURE_MOLFILE) INDEXTYPE IS JCHEM.jc_idxtype;

However, I'm getting an error when creating the index.

Method called.

Index dropped.

CREATE INDEX STRUCTURE_MOLFILE$x ON CHEM_STRUCTURE(STRUCTURE_MOLFILE) INDEXTYPE IS JCHEM.jc_idxtype

Error at line 3

ORA-29855: error occurred in the execution of ODCIINDEXCREATE routine

ORA-20101: new parent molecule differs from the new parent S-group's parent molecule

ORA-06512: at "JCHEM.JCHEM_CORE_PKG", line 45

ORA-06512: at "JCHEM.JC_IDXTYPE_IM", line 29

Hi Bob,

Would it be possible to see the structure which causes the error? (Eventually sending it to me: pkovacs at chemaxon dot com ?)

Thanks,

Peter

Hi Peter,

We identified the structure that was causing the problem, and removing it allowed us to rebuild the index.  We're still interested in knowing why this structure was problematic, especially since it's been in the database for months and never caused any issues before.

The structure is surfactin from the Sigma catalog (CAS # 24730-31-2).  We have a number of clients who have this catalog loaded, and it doesn't seem to be causing any issues for any of them either, so it may be something new in 6.1.2.

Hi Bob,

we have checked the given problematic structure, it contains several abbreviations embedded into each other. Handling embedded abbreviations is problematic, generally we have not supported it (for example it is not allowed to draw embedded abbreviations in MarvinSketch), but in some cases it could be imported from chemical file formats. In version 6.1 we have built in some checks of the consistency of the abbreviated structure, this is why exception is raised in the given structure. Thank you for reporting it, we have registered this problem. We will notify you when the fix is available.

Best regards,

Zsuzsa