Angel Herraez wrote: > OK, just for the records, this is the support for isotopes in MOL and > SD(F), as described in the official MDL guide: > > 1) in an atom line: > xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee > the "dd" positions are the mass difference, from -3 to +4 > Difference from mass in periodic table > > I implemented this.
> 2) Wider range of values allowed using this in the properties section: > M ISOnn8 aaa vvv ... > where > "nn8" is the number of entries in that line, from 1 to 8 > "aaa" is the atom number (id) > "vvv" is the absolute mass of the isotope > and takes precedence over (1) > I did not implement this. > BTW, I just found that (Elsevier) MDL has changed name again, it is > Symyx now !? > > > >------------------------------------------------------------------------ > >------------------------------------------------------------------------- >SF.Net email is sponsored by: The Future of Linux Business White Paper >from Novell. From the desktop to the data center, Linux is going >mainstream. Let it simplify your IT future. >http://altfarm.mediaplex.com/ad/ck/8857-50307-18918-4 > >------------------------------------------------------------------------ > >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 ------------------------------------------------------------------------- SF.Net email is sponsored by: The Future of Linux Business White Paper from Novell. From the desktop to the data center, Linux is going mainstream. Let it simplify your IT future. http://altfarm.mediaplex.com/ad/ck/8857-50307-18918-4 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
