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
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