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ncats / ncats-adme

The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
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Error: I'M A TEAPOT #106

Closed ravinpoudel closed 8 months ago

ravinpoudel commented 9 months ago

For some of the molecules i am getting Error: I'M A TEAPOT . How to resolve this issues or understand why/what casuse this error?

<!doctype html>
<html lang=en>
<title>418 I&#39;m a teapot</title>
<h1>I&#39;m a teapot</h1>
<p>There was an unknown error.</p>
Screenshot 2023-12-18 at 1 47 52 PM
iwwwish commented 9 months ago

Hi @ravinpoudel

There seems to be an issue with the cyp450 models. The API calls should work for the rest of the models though. We are looking into this right now and will update here when we fix the issue.

Best, Vishal

ravinpoudel commented 9 months ago

@iwwwish Hi Vishal, Thanks for the quick response. Looking forward to the solution.

ravinpoudel commented 9 months ago

@iwwwish I am also getting error for pampabbb Smiles: C=C(NC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C1CSCC(NC(=O)C(=C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C2CSCC(N)C(=O)NC(=C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)N2)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC1CSCC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(=C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)CNC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C)NC1=O

Screenshot 2023-12-20 at 5 31 45 PM
iwwwish commented 9 months ago

Hi Ravin,

I am not 100% sure but if it is only for pampa-bbb then, given the complex nature of the molecule, it might most likely be an RDKit descriptor calculation error because only the pampa-bbb and cyp450 models rely on RDKit descriptors. Also, we do not usually display the error traces as they could get really long sometimes which is why you see the generic Teapot error thrown in such instances. Will try to look into this and have a fix soon.

Best, Vishal

On Wed, Dec 20, 2023 at 2:32 PM Ravin Poudel @.***> wrote:

@iwwwish https://github.com/iwwwish I am also getting error for pampabbb Smiles: C=C(NC(=O)C(C)NC(=O)CNC(=O)C(NC(=O)C1CSCC(NC(=O)C(=C)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C2CSCC(N)C(=O)NC(=C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)C(=O)NC(C(C)C)C(=O)N2)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)N1)C(C)CC)C(=O)NC(CC(C)C)C(=O)NC1CSCC(C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(=C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)CNC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C(C)NC1=O Screenshot.2023-12-20.at.5.31.45.PM.png (view on web) https://github.com/ncats/ncats-adme/assets/25137267/cccaf463-e271-4d0a-abaa-233ee4d8ecca

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iwwwish commented 8 months ago

Hi @ravinpoudel

The issue with CYP models has been fixed by the team. The API should work now for all models. I have tried the molecule you used in your first question: O=c1cc(N2CCCOCC2)oc2c1ccc1ccccc12 and you can see the result below. For the second molecule, I believe the error is indeed during RDKit descriptor calculation as it only fails when PAMPA BBB model is selected. Hope this helps. I will close the issue for now but please feel free to reopen if you have this or any other issue.

Best, Vishal

API example