biocore / q2-qemistree

Hierarchical orderings for mass spectrometry data. Canonically pronounced "chemis-tree".
BSD 2-Clause "Simplified" License
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predict-fingerprints takes so much time, it is normal? #154

Open ebervilla opened 1 year ago

ebervilla commented 1 year ago

Hi everyone

I just installed q2-qemistree. I am trying to run it using the demo data. I successfully generate the i) fragmentation trees and ii) molecular formulas. However, when I try to predict the fingerprints, it takes so much time running and never ends. For example, I left it running overnight. is this normal?

Thank you so much for your help,

Cheers, Eber Picture1

helenamrusso commented 1 year ago

Hi Eber,

Since the end of December, Sirius 4 has reached its end of life. Therefore, currently, Qemistree is not working. We are now working on another update for Qemistree to connect with Sirius 5. We will let you know when we complete the update.

All the best, Helena

ebervilla commented 1 year ago

Thank you so much for your answer Helena.

Is there any other way to use Qemistree?. I saw that you mentioned Proteomics2 platform in other of questions, but I tried to use it and it didn't work.

Thanks in advance,

Cheers, Eber

helenamrusso commented 1 year ago

Hi Eber,

Yes, in Proteomics2 the workflow was working, but since Sirius 4 reached its end of life, it is not working now too. Unfortunately, none of the options (GNPS, Proteomics2, or as a plugin with Qiime2) are working now, and we are still working on a solution.

All the best, Helena

ebervilla commented 1 year ago

Thanks Helena!