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MassBank / RMassBank

Playground for experiments on the official http://bioconductor.org/packages/devel/bioc/html/RMassBank.html
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Is cactus service deprecated? #347

Closed tsufz closed 1 year ago

tsufz commented 1 year ago

Hi @schymane, is the CACTUS service down or deprecated? I write a workaround to pull InChIKey using ChemmineR.

schymane commented 1 year ago

Seems to be working fine for me, tried the test example and a few different SMILES ... (here just one example)

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

https://cactus.nci.nih.gov/chemical/structure/CCNC1=NC(=NC(=N1)Cl)NC(C)C/stdinchikey

image

tsufz commented 1 year ago

Well, thanks, works now for me as well. So, I add a catch function to send a PUG request if Cactus is down respec. the return is NA.

tsufz commented 1 year ago

Okay, the problem was a lazy call of getcactus()....

tsufz commented 1 year ago

Fixed in 0ff83bcfae5eb120b1627ee3afdae0a4a3e88259