Hi Rajashi, Not sure if it is related to this but I'm calculating the BCUT descriptors for a part of my database but it is really terrible slow. I saw there was some discussion about this 2 years ago but I can't whether it was solved.
------------------------------------------------------------- From: Rajarshi Guha <[EMAIL PROTECTED]> - 2008-01-24 05:08 ------------------------------------------------------------- Hi, I'm debugging an error in the CDKDescUI app, and I'm seeing something very strange: The UI code makes a call to the calculate() method of the BCUT descriptor (this occurs within a Swing thread). Once inside the BCUT code I have an input argument called container, from which I make a clone called molecule. Looking at their memory addresses in a debugger shows me two distinct address. Now, there is a line in the BCUT code that looks like IAtomType type = matcher.findMatchingAtomType(molecule, atom); when I step into findMatchingAtomType, whose first argument is called atomContainer, I see that it's memory address is the same as that of container, and *not* that of molecule. In other words, even though I'm passing a clone of container, it is container that is being referenced in findMatchingAtomType. And this is the case for all method calls in the BCUT code that use molecule. The thing is that if I write some standalone code and step through it this does not occur, suggesting that it might be due to some threading issue - but I'm guessing. Has anybody seen anything like this? I'm totally stumped! ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- A motion to adjourn is always in order. --------------------- Specs Kluyverweg 6 2629 HT DELFT The Netherlands p +31 15 2518139 (direct) f +31 15 2518181 www.specs.net [EMAIL PROTECTED] --------------------- ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
