Recent changes to bugs

1H and 13C NN (Neural networks) prediction failed for four structures

Maxim Dubinnyi — Thu, 23 Oct 2025 10:49:05 -0000

Four structures in the attachment produce error if NN (Neural networks, 1H or 13C ) predictions were requested

#86 13C NN prediction crashes

Stefan Kuhn — Mon, 22 Jul 2024 10:21:44 -0000

assigned_to: Stefan Kuhn

mdl molfile generation bug

Anonymous — Wed, 08 Mar 2023 21:11:48 -0000

When trying to generate a mdl molfile for specific molecules from a substructure search query, the wrong mdl molfile is generated. For example, if I'm trying to generate one for entry 43 of a search, it will only generate the mdl molfile for entry 41.

13C NN prediction crashes

Anonymous — Wed, 01 Sep 2021 12:50:59 -0000

The calculation of the 13C chemical shifts with the neural network crash by using the attached molecule. Is this to big?

13C NN prediction crashes

Anonymous — Wed, 01 Sep 2021 12:50:59 -0000

Ticket 86 has been modified: 13C NN prediction crashes
Edited By: Stefan Kuhn (shk3)
Owner updated: None => 'shk3'

#85 search for isopropanol with 'exact' 'chemical name' times out

Stefan Kuhn — Thu, 18 Mar 2021 17:26:41 -0000

It seems there is a problem with the pubchem search. I will investigate.
If you switch to expert mode, you can search for names without pubchem resolution, so if the name is in the db, it should be found by that (or of course structure, formula, etc.)

search for isopropanol with 'exact' 'chemical name' times out

Egon Willighagen — Thu, 18 Mar 2021 08:11:56 -0000

... and after a while result in 0 hits. The impression I got is that the PubChem search did not work? The name is, however, listed in NMRShiftDb, tho I cannot see the NMRShiftDB DOI for the compound.

#83 Wrong entry appears as result of a search

Stefan Kuhn — Sat, 30 Jan 2021 19:09:59 -0000

Spectrum 60007391 (the 1H from Chemikalienlager) has keywords ChiuZ;Chemikalienlager Uni Mainz - if that is not correct, I can remove it (I guess it was checked by accident).

#80 Field "additional information"

Stefan Kuhn — Sun, 10 Jan 2021 23:18:27 -0000

status: open --> closed-fixed

#80 Field "additional information"

Stefan Kuhn — Sun, 10 Jan 2021 23:18:13 -0000

That should work now