[Cdk-devel] patch to tetst for bug 2787332

[Miguel R. C. <m....@la...>]

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