java.lang.ArrayIndexOutOfBoundsException error

Hello Mr.Vargyas,





I got the following errors while trying to cluster a propietary compounds file with libmcs. I was trying to produce a partition (no hierarchy levels, or just one level) of my set of compounds into 50 sets at most, but not clustered in a hierarchy (just the first level), that is i wanted 100% of groups into top level, and 1 level at most:





libmcs -o output_libmcs_partition.txt -n 0.6 -l 1 -e 100 -c 50 input_smiles.smi





After several mergeings i got the following messages:





--> merge 895, 887


2


java.lang.ArrayIndexOutOfBoundsException: 2


at chemaxon.clustering.LibraryMCS.cluster(LibraryMCS.java:903)


at chemaxon.clustering.LibraryMCS.search(LibraryMCS.java:844)


at chemaxon.clustering.LibraryMCS.main(LibraryMCS.java:1913)








I also tried it with the following commandline (setting level to 0):





libmcs -o output_libmcs_partition.txt -n 0.6 -l 0 -e 10 -c 50 input_smiles.sm





and also





libmcs -o output_libmcs_partition.txt -n 0.6 -l 0 -e 100 -c 50 input_smiles.smi





but both gave me this error:





fPos=-1


outputFormat=smiles


--> search()


0


java.lang.ArrayIndexOutOfBoundsException: 0


at chemaxon.clustering.LibraryMCS.init(LibraryMCS.java:1246)


at chemaxon.clustering.LibraryMCS.search(LibraryMCS.java:838)


at chemaxon.clustering.LibraryMCS.main(LibraryMCS.java:1913)





Is it a bug or am i doing something wrong? How can i make a sudivision of a set of compounds with only one level?





Thank you very much,





Guillem.

That's certainly a bug. -l causes the problem. Thanks for the bug report.


It'll be fixed shortly.