molconvert / output to extended molfiles

User d2950aa5e4

27-11-2005 07:53:45

How can I direct molconvert to output into EXTENDED molfiles (V3000) ?


Jiri

ChemAxon a3d59b832c

28-11-2005 08:49:44

Dear Jiri,





You should use mol:V3 as the format string.





For example:


Code:
$ molconvert mol:V3 -s CC





  Marvin  11280509482D





  0  0  0     0  0            999 V3000


M  V30 BEGIN CTAB


M  V30 COUNTS 2 1 0 0 0


M  V30 BEGIN ATOM


M  V30 1 C 0 0 0 0


M  V30 2 C 1.54 0 0 0


M  V30 END ATOM


M  V30 BEGIN BOND


M  V30 1 1 1 2


M  V30 END BOND


M  V30 END CTAB


M  END






Best regards,





Szabolcs