Export problem with multicenter in new version

User 761d9eb85b

04-12-2013 10:19:34

Hello,


We use marvin sketch applet to draw molecules and export to format mdl mol or rxn.


With old versions (tested with 5.8 and 6.02), molecules are correct exported to format mol 2000.


With the new version (6.1.2), when we draw a multicenter and a coordination bond, it will be exported to format mol 3000. (save as MDL molfile or use getMol function). For molecules or reactions without multicenter, the mol 2000 format is exported correctly.


Is this a bug ? Is there a method to get the correct format ?


Thank you.

ChemAxon fc046975bc

04-12-2013 15:16:30

Hello,


Multicenter atoms are not supported by mol V2000 format. Hence, the mol 2000 files we generated is non-standard and cannot be read by other softwares.  Writing these structures to V2000 was only a workaround before MOL format started to support multicenter atoms.  That's why we decided not to generate V2000 but V3000 files while exporting to MOL format.


Best Regard,


Peter