corresponds to 8 Oct. verison from Jameed
move data files to data/ dir
minor cleanup
some cleanup work
some cleanup work
fraggle.generate_fraggle_fragmentation() can now be used on import
basic unit testing for the first part
remove file from the benchmarking repo
start cleanup
backup
more cleanup
move the similarity calculation to its own function
move the implementation code to FraggleLib.py
efficiency
more cleanup
add some tests and a GetFraggleSimilarity() function
rename FraggleLib -> FraggleSim
Fixes #133
Adjust to changes from #133
Merge pull request #135 from sriniker/master

python function to assign bond orders from a template molecule