On 12/12/2013 9:50 PM, Greg Landrum wrote: > If the numbers are being used for the interpretation of mass spec > results, you almost certainly should be using exact masses, not the > average molecular weight: > In [9]: Descriptors.ExactMolWt(m) > Out[9]: 46.041864812 > The ExactMolWt calculation uses the IUPAC atomic mass for the most > common isotope of each atom unless you actually specify the isotope and > allows accurate calculations with more significant figures
I left that part out: the difference between "exact weight" calculated by RDKit, OpenBabel, and myself from NIST data is in the 5th decimal place or so -- not that huge and now that I know where the numbers came from I can check the diff myself. > Good point; there should be some indication where the data came from. > Do you think it makes more sense to point to the C code or to include a > pointer to the source of the data (in this case that IUPAC table)? Don't know, both I guess. IUPAC reference should probably be right there in the code: the numbers below came from <URL>. Dimitri ------------------------------------------------------------------------------ Rapidly troubleshoot problems before they affect your business. Most IT organizations don't have a clear picture of how application performance affects their revenue. With AppDynamics, you get 100% visibility into your Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro! http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
