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Wang-Bioinformatics-Lab / ChemicalStructureWebService

Web Server for Chemical Structure pictures as well as other chemical structure things
https://structure.gnps2.org
MIT License
6 stars 2 forks source link

add IUPAC #18

Open alan-jarmusch opened 4 years ago

alan-jarmusch commented 4 years ago

it's really nice.

alan-jarmusch commented 4 years ago

(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

mwang87 commented 4 years ago

We have several options, can use cactus:

https://cactus.nci.nih.gov/chemical/structure

or use OPSIN locally:

https://opsin.ch.cam.ac.uk/

jvansan commented 4 years ago

Given that cactus is already used for an InChIKey lookup, adding a name lookup would make sense to me. This difficult part would be getting a name from cactus because it will just return a list of names for a given identifier.

For example: https://cactus.nci.nih.gov/chemical/structure/InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N/names

jvansan commented 4 years ago

Here's a basic implementation of the lookup: https://github.com/mwang87/ChemicalStructureWebService/tree/name_lookup

The tests run fine, but I haven't added any new cases.