> > I never anticipated that someone might want to read just the first > molecule in a SD file :) >
Fair enough :) I think it's not so much unusual: when it's time to test your new outstanding chemoinformatics library, you often want to use some molecules you already known as basic test cases, and the simplest and cleanest way is to store them in dedicated files (IMHO). Of course one may use hardcoded SMILES as alternatives, but I found that using SDF is less prone to reading / parsing errors... > > That's what we have this mailing list for (and the book). > > Anyway, I will file bug/feature reports for: > > 1. split SDFReader from MDLV2000Reader (if not in master already; need > to check that) > 2. have IChemObjectReader.read() throw an EOF exception when called a > second time > 3. clearer JavaDoc, as outlined above > > Jules, Vincent, did I miss anything? > I think you got everything :) besides cleaning the javadoc, the first step would be to redefine the specifications of the MDL reader, eg. either reading properties in all cases, or splitting as you suggested. Cheers :) ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
