Thanks, Rüdiger. On my mac it crashes with a segmentation fault, due to it
using a negative index into a vector. That's also consistent with
your exception, since it has taken an unsigned integer below zero which
wraps round to a very large number. Disappointingly, it is in my drawing
code, so I will file it as a bug and attempt to fix it. Do you have any
representation of what the drawing is supposed to look like?
Dave
On Mon, Sep 5, 2022 at 8:29 AM Rüdiger Lang <r.l...@abcr.com> wrote:
> Hello Dave,
>
>
>
> Thanks! I use the version 2022.03.05 but you are of course right, I had
> attached the wrong mol-file. Sorry for that. But now two files where it
> actually does not work.
>
>
>
> Best Rüdiger
>
>
>
> *Von:* David Cosgrove <davidacosgrov...@gmail.com>
> *Gesendet:* Samstag, 3. September 2022 09:12
> *An:* Rüdiger Lang <r.l...@abcr.com>
> *Cc:* rdkit-discuss@lists.sourceforge.net
> *Betreff:* Re: [Rdkit-discuss] Draw.MolToFile catch programm termination
>
>
>
> Hi Rüdiger,
>
> That file works fine for me using 2022.03.5. What version are you using?
>
>
>
> Also, I note that your script reads 191131.mol, but the one you have
> provided is 191133.mol. Can you check that this is the file that is
> causing the problem.
>
>
>
> Dave
>
>
>
>
>
> On Fri, Sep 2, 2022 at 1:40 PM Rüdiger Lang <r.l...@abcr.com> wrote:
>
> Hello everybody,
>
>
>
> I am trying to convert a large amount of mol files to png. Some mol files
> cause the following error with "Draw.MolToFile":
>
>
>
> <<
>
> Could not convert io integer: 3221225477. Path 'exitCode'.
>
> Der Wert für einen Int32 war zu groß oder klein.
>
> (The value for an Int32 was too large or small.)
>
> >>
>
>
>
> I would like to catch this error to simply omit these files but despite
> "try" the program exits with the above error.
>
> I have attached a problematic mol-file as an example.
>
> The program code looks like this:
>
>
>
> from rdkit import Chem
>
> from rdkit.Chem import Draw
>
> from try_parse.utils import ParseUtils
>
>
>
> Testmol = Chem.MolFromMolFile('C:\\Struct\\191131.mol')
>
>
>
> try:
>
> print('now we test: ')
>
> Draw.MolToFile(Testmol,'C:\\Struct\\Test191131.png')
>
> # i also tried this:
>
>
> #test=ParseUtils.try_parse_int(Draw.MolToFile(Testmol,'C:\\Struct\\Test191131.png'))
>
> #print(test)
>
> except:
>
> print('I never reach this except but the programm stopps')
>
>
>
> Many thanks!
>
>
>
> Rüdiger Lang
>
>
>
>
>
>
> Freundliche Grüße / Kind regards
>
> Rüdiger Lang
> Data Analyst
>
> *abcr GmbH*
> Im Schlehert 10
> 76187 Karlsruhe
> Germany
>
> r.l...@abcr.com
>
>
>
>
>
>
>
>
>
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
>
>
> --
>
> David Cosgrove
>
> Freelance computational chemistry and chemoinformatics developer
>
> http://cozchemix.co.uk
>
--
David Cosgrove
Freelance computational chemistry and chemoinformatics developer
http://cozchemix.co.uk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
