An import option for user-submitted data is needed. While a web interface for this, as well as a user management, might be nice, it is not needed at the beginning.
An option for the maintainers to import a simple key-value pair file format would be sufficient.
Say, I want to add a compound from Menyanthes Trifolata (https://fr.wikipedia.org/wiki/Tr%C3%A8fle_d%27eau), from the publication https://doi.org/10.1016/0031-9422(90)85352-G to COCONUT.
We could home in on a simple key-value-pair format as a beginning, allowing for fields such as
trivname
sysname
smiles
inchi
chemclass
organism
organismpart
DOI
just to get something done.
For this format, we have key-value readers in the java and javascript core libraries that make it very easy to read it into java properties.
As part of the NFDI4Chem developments, we could then move over to a more sustainable and commonly agreed format.
So, the compound from the above paper would be (empty line just for human readability).
An import option for user-submitted data is needed. While a web interface for this, as well as a user management, might be nice, it is not needed at the beginning. An option for the maintainers to import a simple key-value pair file format would be sufficient. Say, I want to add a compound from Menyanthes Trifolata (https://fr.wikipedia.org/wiki/Tr%C3%A8fle_d%27eau), from the publication https://doi.org/10.1016/0031-9422(90)85352-G to COCONUT.
We could home in on a simple key-value-pair format as a beginning, allowing for fields such as
trivname sysname smiles inchi chemclass organism organismpart DOI
just to get something done. For this format, we have key-value readers in the java and javascript core libraries that make it very easy to read it into java properties. As part of the NFDI4Chem developments, we could then move over to a more sustainable and commonly agreed format.
So, the compound from the above paper would be (empty line just for human readability).
trivname=menyanthoside
sysname=3-O-[β-d-galactopyranosyl(1→4)β-d-glucuronopyranosyl]-28-O-[β-d-apiofuranosyl(1→6)β-d-glucopyranosyl]betulinic acid
smiles=[H][C@]12C@@HC@H[C@H]4O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)O[C@@H]1OC@HC@@HC@H[C@H]1O)C©=C
InChI=1S/C53H84O23/c1-22(2)23-10-15-52(47(67)76-44-37(62)34(59)32(57)26(72-44)19-69-46-41(64)53(68,20-55)21-70-46)17-16-50(6)24(30(23)52)8-9-28-49(5)13-12-29(48(3,4)27(49)11-14-51(28,50)7)73-45-38(63)35(60)39(40(75-45)42(65)66)74-43-36(61)33(58)31(56)25(18-54)71-43/h23-41,43-46,54-64,68H,1,8-21H2,2-7H3,(H,65,66)/t23-,24+,25-,26+,27-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38+,39-,40-,41-,43+,44-,45+,46+,49-,50+,51+,52-,53+/m0/s1
chemclass=triterpenoid chemclass=saponin
organism=Menyanthes trifoliata (or better an NCIB taxonomy ID) organismpart=rhizome (or better a BRENDA tissue ontology ID)
doi=doi:10.1016/0031-9422(90)85352-G