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

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