On Mon, Mar 14, 2011 at 2:55 PM, Vincent Le Guilloux <vincent.le-guill...@univ-orleans.fr> wrote: > 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).
You can still do that with the IteratingMDLReader... > Of course one may use hardcoded SMILES as alternatives, but I found that > using SDF is less prone to reading / parsing errors... Very true! >> 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) https://sourceforge.net/tracker/?func=detail&aid=3213262&group_id=20024&atid=370024 >> 2. have IChemObjectReader.read() throw an EOF exception when called a >> second time https://sourceforge.net/tracker/?func=detail&aid=3213264&group_id=20024&atid=120024 >> 3. clearer JavaDoc, as outlined above https://sourceforge.net/tracker/?func=detail&aid=3213267&group_id=20024&atid=120024 Thanx guys! Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ 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
