Hi Krab, I'm not sure if descriptors are interruptible in the way you describe. It might be good for there to be a general ITimeout interface for classes, the same way that the ring finder uses.
However, a small point : are you sure about that smiles of arsenious acid. It seems to be a ring system: http://www.daylight.com/daycgi/depict?4f315b41735d324f5b41735d314f32 gilleain On 11/14/11, Krab <[email protected]> wrote: > > Hi, > is there any way to interrupt computation of > org.openscience.cdk.qsar.IMolecularDescriptor? > > For example, the computation of BCUT of arsenious acid (O1[As]2O[As]1O2) > hangs for long time, I left it to run during weekend and it still did not > finish. > > I need to run the calculations in batch on server where I can't predict > which molecules a user would upload. So I need to stop each descriptor's > calculation after some timeout even if it's not finished. > > >From what I've seen in the source, I think the descriptors don't check > their > interrupted state, so interrupting a thread would be pointless. Now I can > imagine only to start new thread for each calculation and eventually use > Thread.stop(). > > Is there a better way? Also will this be safe? I presume it should be OK, > but I can't inspect every descriptor to tell whether an exception at > arbitrary location could leave any global object at inconsistent state or > any resource open. > > Thank you for your time. > > Krab > -- > View this message in context: > http://old.nabble.com/Interrupting-descriptor-computation-tp32839007p32839007.html > Sent from the cdk-user mailing list archive at Nabble.com. > > > ------------------------------------------------------------------------------ > RSA(R) Conference 2012 > Save $700 by Nov 18 > Register now > http://p.sf.net/sfu/rsa-sfdev2dev1 > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
