Closed lucanard closed 8 years ago
Hi lucanard,
in case you still want to use metfRag R package this should be fixed now. We have upgraded to version 2.0. You can also use the run.metfrag function to query online databases. The score.molecules.from.container function has a new declaration:
score.molecules.from.container<-function(molecules, mzs, ints, exact.mass, number.threads=1, mz.abs=0.01, mz.ppm=10, pos.charge=TRUE, mode=1, tree.depth=2, score.names=c("FragmenterScore"), scoreWeights=c(1.0))
In case of further problems just let me know.
Best regards, Christoph
Thank you very much Christoph. It seems working fine now. Waiting for the release of the manual.
Hi
I have been trying to use the metfRag package, but unfortunately when I use the function score.molecules.from.container I alwayas get this error: "Error in .jcall(obj, "[Lorg/openscience/cdk/interfaces/IAtomContainer;", : method generateMatchingFragments with signature ([DDDZII)[Lorg/openscience/cdk/interfaces/IAtomContainer; not found"
I get a very similar error with the function getFragments. I think it is an rJava problem, but I am not able to solve it. Any idea of where this problem arises from?