InChiI with separate ID

I have SDF that contains structures and their IDs. I would like to convert the structures to InChI and retain for each record also its proper ID. The ideal output would be like this, for records with IDs ABC01 and ABC02 (...):

ABC01 [TAB] InChI=1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2
[TAB] AuxInfo=1/0/N:16,14,15,13,12,5,6,9,10,3,8,2,7,1,11,4/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCCCOCCCCCCOCCCCC/rB:s1;s1;d1;s2;d2;;s3;d5s7;s6d7;s7;d8;s8;d13;s12;s14d15;/rC:.7191,-3.304,0;.7191,-2.4858,0;1.4258,-3.7193,0;0,-3.7193,0;.0062,-2.0704,0;1.4381,-2.0704,0;.7191,-.8244,0;1.4319,-4.5437,0;.0062,-1.246,0;1.4319,-1.2398,0;.7191,0,0;2.151,-4.9467,0;.7191,-4.9529,0;.7191,-5.7835,0;2.151,-5.7835,0;1.4319,-6.1989,0;
ABC02 [TAB]InChI=1S/CH3I/c1-2/h1H3 [TAB] AuxInfo=1/0/N:2,1/rA:2nIC/rB:s1;/rC:.825,0,0;

Is Marvin capable of it ?

Thanks, Jiri

Dear Jiri,

Sorry for the late answer, I was sick.

If You use the molconvert command line tool or the export function in Marvin You can get the inchi string and the auxinfo seperated by tabs.

molconvert inchi:Tabbed input.sdf

Please check the inchi format page:

http://www.chemaxon.com/marvin/help/formats/inchi-doc.html

But it only converts a format to another, and inchi loses all the properties of the sdf, so ID can not be added to the output. But You can use the marvin API to write a simple java program that gives You the output with the ID.

Please check the MolImporter class API for importing Molecules from files:

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/formats/MolImporter.html

and the Molecule class API for getting properties like the ID (getProperty), and conversion to tab seperated inchi (toFormat("inchi:Tabbed"))

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/Molecule.html

Best Regards,

Peter