On 12/12/2013 05:00 PM, David Hall wrote: > Looking at https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/atomic_data.cpp , the sixth column has the masses to the third decimal place. > Using these, > 7*1.008+3*12.011+14.007+2*15.999 = > 89.094 > > > So, just a matter of where one rounds. Given the uncertainties in http://iupac.org/publications/pac/78/11/2051/ , I would argue that you are concerned with precision at a level beyond what is currently accepted.
I'm told we have mass spec people using our database and they care. Besides, if the Cs are 12.011 vs 12.0107, then it all takes is 17 carbons to push you over .005 -- so for molecules with a couple of hundred atoms you might as well round to the nearest integer. But anyway, thanks -- I was looking for the source of the numbers and didn't find any references. There should probably be a pointer to atomic_data.cpp somewhere in the docs. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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