Tobias Kind

Actually for small molecules or similar its better to just run **export OMP_NUM_THREADS=2** I did the test on another machine with 48 true CPUs (96 threads) and for these, while...

Thanks, I actually did not see the MS/MS scan number before, but surely I do now.

a1) OK. a2) the precursor window is filtering all precursors, additionally the product ion tolerance can be set to allow for product ion filtering. Its a feature of the NIST...

Can you check another SMILES notation for the same compound? ```` OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(Cl)cc24)CC1 ```` Source https://chem.nlm.nih.gov/chemidplus/rn/53772-83-1 The error is related to RCDK, not Retip itself: https://www.google.com/search?q=%22must+be+an+IAtomContainer%22

Hi, check that you can load all individual modules? See here for step-by-step process: [[Retip Fresh Install]](https://github.com/PaoloBnn/Retip/issues/8#issuecomment-777733850) Maybe the RDKIT part can not be loaded?  T.

https://www.rdocumentation.org/packages/rcdk/versions/3.4.7.1/topics/eval.desc

Can you send the input data? Tnx

Mmmh, that seems to be similar to this error, which is unfortunately not fixed yet. [(https://github.com/PaoloBnn/Retip/issues/3)](https://github.com/PaoloBnn/Retip/issues/3) T.

Hi, the download works, its just very large and the download is slow. You can also check the manual download as ZIP. https://github.com/PaoloBnn/Retiplib ```` > devtools::install_github("Paolobnn/Retiplib") Downloading GitHub repo Paolobnn/Retiplib@master...

@anloto, depends what operating system, which R version and user name. From the blurry screenshot it seems you work under WIN with R4.1.2 So use a tool like ultrasearch or...