sdf headers

hello,





when I run cxcalc for sdf files, all of my molecules get a header like





" Marvin 10140813502D"





Is there a way to replace this line with the content of a tag by cxcalc or molconvert?





thanks,


Zsolt

No, the contents of this line are determined by the MDL molfile format.


However, if you do not care compatibility, then you can replace it with anything using sed.


Peter

Hi bikadi,





I would like to chime in here because this point is also interesting for me.





Can you please post a typical example of your running cxcalc ?


Both your command line and an example file.





Regards, Hans-Ulrich