Hi all,
I'm looking at the code for Morgan atom numbers... there is currently
a failing unit test, and I just wrote up a simple code example, which
fails too (Groovy):
oxazole = MoleculeFactory.makeOxazole();
long[] morganNumbers =
MorganNumbersTools.getMorganNumbers(
oxazole
);
for (i in 0..(oxazone.atomCount-1)) {
println oxazole.getAtom(i).symbol +
" " + morganNumbers[i]
}
... which gives me:
C 64
O 64
C 64
N 64
C 64
Not quite what I expected...
What am I doing wrong? Or should I be expected equal numbers? Surely
not when they have different symbol??
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet (http://ki.se/imm)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
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