Hi, I tried fetching getMassNumber() on two mols by reading MDLReader. But unfortunately it fails (gives same result for both) or I am missing something.
http://www.ebi.ac.uk/chebi/searchFreeText.do?searchString=37340 http://www.ebi.ac.uk/chebi/searchFreeText.do?searchString=37341 Does the MDLWriter it? Thanks, Asad Egon Willighagen wrote: > On Fri, Nov 7, 2008 at 4:23 PM, Syed Asad Rahman <[EMAIL PROTECTED]> wrote: > >> Does the CDK MDLReader automatically read and set the isotopes (if >> mentioned) for an atom in the mol file (Does MDLWriter supports this too)? >> If yes how can one access this information? >> > > Isotope information is available from the getMassNumber() field. > > Egon > > -- **************************************************************** Syed Asad Rahman (BEngg, PhD) Research Scientist EMBL-EBI Phone:+44-(0)1223-492537 Wellcome Trust Genome Campus Fax:+44-(0)1223 494486 Hinxton CB10 1SD E-mail: [EMAIL PROTECTED] Cambridge, UK Home Page: www.ebi.ac.uk/~asad ***************************************************************** ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
