How to export a sd file without query properties?

User f50dadc210

16-05-2011 18:26:55

I am using new MolExporter(OutputStream, "sdf") to export to SD file,   By default,  this SD file has query atom properties( 10 columns in the mol structure block).  Unfortunately,  one of our old applications cannot upload this file, becuase it has query properties.   Could you please show me the APIs I can control the export option for query property.


 


Thanks

ChemAxon a3d59b832c

18-05-2011 08:12:15

Hi Bin,


 


I have moved this question ovet to the Marvin forum.


 


You can use one of these methods in MolAtom:


http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/MolAtom.html#clearQProps()


http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/MolAtom.html#hasQProps()


http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/MolAtom.html#setQProp(java.lang.String,%20int)


 


We also have a Structure checker for identifying query atoms, but it does not have a fixer yet:


http://www.chemaxon.com/jchem/marvin/help/structurechecker/checker.html#queryatom


 


(A future possible fixer can be a query property remover.)


 


Best regards,


Szabolcs