Isomer information in the databank

[ohsOllila]

Different isomers of lipids have been discussed many times during the NMRlipids meeting, including the NMRlipids online meeting on 26th of February 2021.

Two different questions have been discussed.

1. Should we include isomer information into the mapping files?
2. Should we check which isomers are present in the contributed simulations?

In principle, answer to both questions is yes. However, practical details on how these would be done are not clear.

1. Conclusions in the online meeting was that the isomer information will be included into the mapping files when this can be done automatically. Some progress in this direction is previously discussed in issues Isomers in the databank NMRlipidsIVPEandPG#41 and Isomers of PG lipids NMRlipidsIVPEandPG#38. We can continue the discussion here.

2. This is technically doable as we have done for PG lipids before (Isomers of PG lipids NMRlipidsIVPEandPG#38). However, it not clear to me how we would automatically decide which parts of each molecule should be checked. Therefore, we should maybe also wait with this until we have isomer specific mapping files.