Would anybody be willing to note this discussion (how to get isotope info) onto the Wiki? I know i will need it in a few days and it'd be nice to pul it of the wiki :)
On Nov 7, 2008, at 11:28 AM, Egon Willighagen wrote: > On Fri, Nov 7, 2008 at 5:11 PM, Syed Asad Rahman <[EMAIL PROTECTED]> > wrote: >> I tried fetching getMassNumber() on two mols by reading MDLReader. >> But >> unfortunately it fails (gives same result for both) or I am missing >> something. > > Making a unit test for that now. > >> http://www.ebi.ac.uk/chebi/searchFreeText.do?searchString=37340 >> http://www.ebi.ac.uk/chebi/searchFreeText.do?searchString=37341 > > The MDL molfile linked on the first page is a MDL molfile V2000, and > should not be read with MDLReader, but with MDLV2000Reader... > different format. > >> Does the MDLWriter it? > > Did not check yet. > > Egon > > -- > ---- > http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Gravity brings me down. ------------------------------------------------------------------------- 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
