Hey Geoff et al, The last thing I want to tidy up before 3.0 are the functions I added in obfunctions.h. These are 3 atom and bond based functions that I didn't want to just chuck into atom.h and bond.h.
What I'd really like to do is have atommanip.h (or atomfunctions.h, atomops.h, whatever) that would hold atom based functions that shouldn't really be in atom.h. And similarly for bond.h. (In theory also for mol.h but the low-hanging fruit are the atoms and bonds - OB 4.0 can sort out the mols.) There are a whole bunch of random methods (e.g. OBAtom::LewisAcidBaseCounts()) that are just slowing down compilation and hiding the core data-acess methods. If this is too big a change, that's fine. I'll just sort out the 3 in obfunctions.h (by chucking them into atom.h ad bond.h) and finish up. Otherwise, I can write up a list of functions that I'd recommend moving out as part of a proper proposal. Regards, - Noel
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