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
