Process cancelled for Large Enumeration

User d4e43202ac

16-06-2009 04:14:39

I am using Reactor 5.1.3_2 on a Mac PowerBook G4 running the Mac OSX 10.4.11.


I have used a reaction scheme to successfully generate 1000 products, which works quite well. I have been attempting to perform the enumeration with an expanded list of reagents to generate just under 32000 reactions. After around 9000 products the process is cancelled and the following Alchemist error appears:


 


java.io.FileNotFoundException: /tmp/reactant021972tmp (Too many open files)
    at java.io.RandomAccessFile.open(Native Method)
    at java.io.RandomAccessFile.<init>(RandomAccessFile.java:212)
    at chemaxon.marvin.io.SeekableInputStream.<init>(SeekableInputStream.java:26)
    at chemaxon.formats.MolImporter.init(MolImporter.java:415)
    at chemaxon.formats.MolImporter.<init>(MolImporter.java:258)
    at chemaxon.formats.MolImporter.<init>(MolImporter.java:227)
    at chemaxon.alchemist.reactor.ReactorAlchemistTask.calculate(Unknown Source)
    at chemaxon.alchemist.AlchemistTask$ActualTask.<init>(Unknown Source)
    at chemaxon.alchemist.AlchemistTask$3.construct(Unknown Source)
    at chemaxon.alchemist.utils.SwingWorker$2.run(Unknown Source)
    at java.lang.Thread.run(Thread.java:613)


 


I have tried saving in several file formats, and this error occurs each time, though at slightly different points in the process. Is this an issue with the cache, or wherever the Java engine stores temporary files? How could this be remedied?


 


ATS

ChemAxon 1a776f0a2a

16-06-2009 10:38:09

Dear Wiliam!


Thanks for your observation. We will check what could be cause the problem and inform you as soon as possible.

ChemAxon 1a776f0a2a

08-07-2009 07:57:52

Dear William!


We've fixed the problem. It will be available in 5.2.3 patch release. Till the patch you can avoid the problem if you can set the "open files" user property on you system with the ulimit command, or not use combinatorial mode for so large enumerations. Single mode works fine.


Thanks again for your observation.

ChemAxon 1a776f0a2a

16-07-2009 13:40:57

Dear Wiliam!


We've released 5.2.3 and its contains the solution for your problem, so if you update Marvin combinatorial generation will work fine.