From: Stefan Kuhn <stefan.kuhn@un...> - 2003-04-30 16:07:16
this were two questions:
1) Does the mdl give the absolute mass ? Yes it does, according to the=20
document CTfile formats by MDL "Absolute masss of the atom isotope as a=20
positive integer". Anyway there would be no reason to set the atomic numb=
2) I assumed the common isotope to be default. If you don't feel comforta=
about this, remove the line.
Stefan Kuhn M. A.
Cologne University BioInformatics Center (http://www.cubic.uni-koeln.de)
Z=C3=BClpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7428 Fax: +49 (0) 221-470-5092
My public PGP key is available at http://pgp.mit.edu