Hydrogens pro-S and pro-R

[patrickfuchs]

In an NMR lipids post, we talked some time ago about being consistent regarding which hydrogens are pro-R and which are pro-S. So far if we buildH on, say C31, we build H311 and H312. So we add 1 and 2 suffixes. The idea would be for example to assign 1 to the pro-R hydrogen, and 2 to the pro-S.
This is something we can do without too much pain in buildH. I describe the strategy in a recent issue of NMRlipids IVb.
In fact, I did a check for Berger POPC. What matters is the order of the helpers in the .json files. So the "only thing" we have to do, if we want this, is to do a check when we create the json file.
So we can think about whether we implement this or not.

[patrickfuchs]

Samuli Ollila created a new issue on the Databank project of NMRlipids. We'll discuss there how to be consistent with the input files between both projects.

[patrickfuchs]

For info, maybe the NMRlipids will stop using .def files and using mapping names instead. We plan to discuss this soon with them.