On 09/08/2016 10:25 AM, Greg Landrum wrote: > Dimitri, > Why do you want 2D drawings that include H atoms?
I have an NMR spectroscopist doing peak assignments, proton spectra are the most commonly used kind for metabolites & such. As you're well aware, atom nomenclature is an "interesting" issue. We need stable atom indexing, including protons, and we need indexes on the picture. Most of the pipeline is automated, I have a webpage where the spectroscopist hits a button and gets a usable 2D picture and an atom table where she can fill in the numbers. So it's not like someone will sit in front of Marvin and play with options until they get a perfect picture for their paper. -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
signature.asc
Description: OpenPGP digital signature
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss