From: Miguel R. C. <m....@la...> - 2009-05-05 16:06:46
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Attached is a patch for the calculation of the IPMolecularLearning descriptor bug 2787332, in which For the Triclosan molecule (InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,1 6H) the IPMolecularLearningDescriptor caluclation fails with java.lang.ArrayIndexOutOfBoundsException: 24.. Should be applied at cdk-1.2.x -- Miguel Rojas Cherto Netherlands Metabolomics Centre Analytical Biosciences Leiden University Einsteinweg 55 NL-2333 CC Leiden tel: +31 715276326 fax: +31 715274277 |