Hi Rajarshi, I need store a molecule what come from a .mol file, but I store it from memory in a Molecule (or AtomContainer) object, as I said. So, I'll take a look about your information.
Thanks again !! -----Mensaje original----- De: Rajarshi Guha [mailto:[EMAIL PROTECTED] Enviado el: miércoles, 21 de noviembre de 2007 13:31 Para: Javi Muriel Zafra CC: cdk-user@lists.sourceforge.net Asunto: Re: [Cdk-user] Store molecules in a database On Nov 21, 2007, at 6:42 AM, Javi Muriel Zafra wrote: > Hi. > > I'm working with molecules in an application, and I want to store them > in a database. So, I would like to know how I can to store a molecule > what I have in a Molecule (or AtomContainer) object. The type in which > I store the molecule in the database table is a Long Row, so I need to > use the method PreparedStatement.setBinaryStream (JDBC). > > To read a molecule from de db I use the following code: > > ResultSet rset = stmt.executeQuery(" .... "); > > ... > > IChemObjectReader reader = new ReaderFactory().createReader( > > rset.getBinaryStream("structure")); > > ChemObject cmol = (ChemObject) reader.read( new > org.openscience.cdk.Molecule()); > > IAtomContainer iaTemp = (IAtomContainer) cmol; > > I've tried to "reverse" the code to adapt for write a molecule, but > I've not obtained it. Any idea?? You could store molecules in a variety of ways * SMILES * SDF * a binary object (Postgres+Tigress supports this) On the hand, it looks like you want Java object serialization. See http://www.devx.com/tips/Tip/12439 for an example ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Q: What is a dyslexic, agnostic, insomniac? A: Someone who lays awake at night wondering if there really is a dog! ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
