Could you sent a fragment of your sd file with charges? The reader should work, but it might well be buggy - I would like to debug this with your compounds. Stefan
On Monday 21 May 2007 20:28, Daniel Fontaine wrote: > Hello, I am new to CDK and the mailing list. > > I am reading in a list of compounds from an sdf file that include > charges. These charges don't appear on the atoms of the corresponding > Molecules, however, when loading with MDLV2000Reader. All atoms show a > charge of 0.0. > > This is a problem because I am trying to add implicit hydrogens with > HydrogenAdder. I frequently end up with too many hydrogens and the wrong > mass. > > any help would be appreciated, > Dan > > > ------------------------------------------------------------------------- > This SF.net email is sponsored by DB2 Express > Download DB2 Express C - the FREE version of DB2 express and take > control of your XML. No limits. Just data. Click to get it now. > http://sourceforge.net/powerbar/db2/ > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user -- Stefan Kuhn BSc MA IPB Halle AG Bioinformatik & Massenspektrometrie Weinberg 3 06120 Halle http://www.ipb-halle.de http://msbi.bic-gh.de [EMAIL PROTECTED] +49 (0) 345 5582 1474 Fax.+49 (0) 345 5582 1409 ------------------------------------------------------------------------- This SF.net email is sponsored by DB2 Express Download DB2 Express C - the FREE version of DB2 express and take control of your XML. No limits. Just data. Click to get it now. http://sourceforge.net/powerbar/db2/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
