sdf headers

User 1033cfd7dc

14-10-2008 13:41:15


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?



User ef5e605ae6

17-10-2008 14:08:16

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.


User 25d107bd42

18-10-2008 20:49:19

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