Jan Stanstrup

I have no experience with tautomers but one option could be to use the SMILES where this is explicit. You can also generate a non-standard InChI with the fixed-H layer...

_From @egonw on October 19, 2017 13:31_ I don't think LipidMaps is Open Data. Wikidata is, PubChem is.

_From @chasemc on October 19, 2017 22:45_ "LMSD lipid structures are deposited into PubChem database (http://pubchem.ncbi.nlm.nih.gov/) periodically and a link to PubChem substance ID (SID) is also maintained within LMSD....

@chasemc thanks! That is very useful info. So I might be able to get around that one by just including PubChem and leave the indicator to lipidmaps so that you...

@chasemc It seems the source is only in the SID entries. Not the CIDs. However the lipidmaps ids have been added as a name so it is possible to filter...

_From @egonw on October 22, 2017 9:20_ @chasemc also note that PubChem is not formally Open Data: it mixes their own public domain data with copyrighted upstream material. Legally, this...

Thanks! I already contacted LipidMaps. Waiting for an answer.

@egonw what do you mean by upstream material? All the calculated properties? Si if I only use basic info as name and inchi it should be ok?

SPLASH?

I meant this: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5515539/ It should be in the databases also I think.