molconvert / output to extended molfiles

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


Jiri

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