Compound Library load takes FIVE MINUTES to load 116 results

Started by Bletchley Park

Bletchley Park Lv 1

It is much much slower than before. Having to wait FIVE MINUTES to download 116 models is ridiculous.
I assure you my connection is not the issue.

Client: V48-20250712-f5dce7e391-win_x64

rmoretti Staff Lv 1

Hi BP, Thanks for the bug report. I presume you're talking about a delay between clicking the "Load Library" button and the appearance of the "Load Library Compound" dialog box? (If not, which specific action is taking the time?)

If so, the slowdown is not actually in downloading. All the compounds are already downloaded at that point. After some testing, it looks like the issue is that the typical compounds we're working with in the NaV1.7 puzzles are larger and more complex than we've done before. As such, it's taking quite a bit of time to go from the short SMILES descriptions we get back from the ZINC compound library server to the 3D structures we're displaying. The way we're doing it now, that conversion has to finish for all structures before we show the panel.

I agree that the delay is too much. We'll think about ways of reorganizing things to avoid the slowdown, but it may take a bit to rejigger the internals, so unfortunately there isn't a quick fix.

Bletchley Park Lv 1

Hi @rmoretti , correct:
"a delay between clicking the "Load Library" button and the appearance of the "Load Library Compound" dialog box?"

I never use the 3d structures, and I also do not always load all suggestions either so there might be some room for improvement in the future.

Thanks for the quick reply, I'll (try to) be patient for a solution :-)

Bletchley Park Lv 1

Maybe, and it introduced new bugs. See my crash report below.

….. lots of history removed

game.application.CompoundLibraryDialog: {0} [ WARNING ] Embedding failed for compound CC(C)=CCOc1ccc(CC[C@@H](C)NC[C@H]2C[C@H]3C[C@H](C2)C3)cc1

UNHANDLED EXCEPTION
****** Encountered Crash at Unknown File:0
Unknown Exception
  1: RDKit::ROMol::initFromOther +69 bytes (no line)
  2: RDKit::ROMol::ROMol +353 bytes (no line)
  3: RDKit::RWMol::RWMol +23 bytes (no line)
  4: game::application::CompoundLibraryDialog::get_embedded_molecule +3067 bytes (no line)
  5: game::application::CompoundLibraryDialog::LoadDialog::update_compound +217 bytes (no line)
  6: game::application::CompoundLibraryDialog::LoadDialog::threaded_compound_update +425 bytes (no line)
  7: ??$?RVLoadDialog@CompoundLibraryDialog@application@game@@$$VP80123@EAAXXZ$0A@@?$checked_fxn_wrapper@P8LoadDialog@CompoundLibraryDialog@application@game@@EAAXXZ@detail@util@interactive@@QEAAXV?$access_ptr@VLoadDialog@CompoundLibraryDialog@application@game@@@23@@Z +495 bytes (no line)
  8: boost::detail::function::void_function_obj_invoker0<boost::_bi::bind_t<boost::_bi::unspecified,interactive::util::detail::checked_fxn_wrapper<void (__cdecl game::application::CompoundLibraryDialog::LoadDialog::*)(void) __ptr64>,boost::_bi::list1<boost::_bi::value<interactive::util::access_ptr<game::application::CompoundLibraryDialog::LoadDialog> > > >,void>::invoke +66 bytes (no line)
  9: interactive::util::Thread::thread_entry_func +45 bytes (no line)
 10: interactive::util::Thread::win32_thread_startup_helper +17 bytes (no line)
 11: BaseThreadInitThunk +13 bytes (no line)
 12: RtlUserThreadStart +33 bytes (no line)

  1: RDKit::ROMol::initFromOther +69 bytes (no line)
  2: RDKit::ROMol::ROMol +353 bytes (no line)
  3: RDKit::RWMol::RWMol +23 bytes (no line)
  4: game::application::CompoundLibraryDialog::get_embedded_molecule +3067 bytes (no line)
  5: game::application::CompoundLibraryDialog::LoadDialog::update_compound +217 bytes (no line)
  6: game::application::CompoundLibraryDialog::LoadDialog::threaded_compound_update +425 bytes (no line)
  7: ??$?RVLoadDialog@CompoundLibraryDialog@application@game@@$$VP80123@EAAXXZ$0A@@?$checked_fxn_wrapper@P8LoadDialog@CompoundLibraryDialog@application@game@@EAAXXZ@detail@util@interactive@@QEAAXV?$access_ptr@VLoadDialog@CompoundLibraryDialog@application@game@@@23@@Z +495 bytes (no line)
  8: boost::detail::function::void_function_obj_invoker0<boost::_bi::bind_t<boost::_bi::unspecified,interactive::util::detail::checked_fxn_wrapper<void (__cdecl game::application::CompoundLibraryDialog::LoadDialog::*)(void) __ptr64>,boost::_bi::list1<boost::_bi::value<interactive::util::access_ptr<game::application::CompoundLibraryDialog::LoadDialog> > > >,void>::invoke +66 bytes (no line)
  9: interactive::util::Thread::thread_entry_func +45 bytes (no line)
 10: interactive::util::Thread::win32_thread_startup_helper +17 bytes (no line)
 11: BaseThreadInitThunk +13 bytes (no line)
 12: RtlUserThreadStart +33 bytes (no line)

rmoretti Staff Lv 1

The fix should be in release 52 that's now in devprev. Please let us know if you're still seeing crashes when you load the library search results that you saw crashes for before.