Re: [Rdkit-discuss] problem with overlap in drawing.
Open-Source Cheminformatics and Machine Learning
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glandrum
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From: Adrian J. <jas...@gm...> - 2012-07-02 10:48:19
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Thanks for that, I hope it will help. I will wait for next release and
check other structures drawing.
Unfortunately I can't publish all structures with errors (for security
reasons), but I will try next version and I let you know if I will
find any similar errors.
2012/7/2 Greg Landrum <gre...@gm...>:
> An update on this thread:
>
> On Tue, Jun 19, 2012 at 9:19 AM, Adrian Jasiński
> <jas...@gm...> wrote:
>>
>> There is some example code:
>>
>> from rdkit import Chem
>> from rdkit.Chem import Draw
>> mol = Chem.MolFromSmiles('CC(=O)Nc1ccccc1C(=O)C1CCCC1C1CCCCC1')
>> Draw.MolToFile(mol,'test.png')
>>
>
> I made some change to the depictor this morning that handle this case
> as well as a few other problematic cases. These will be in the next
> release
>
> There are definitely still some problems in the depictor, but it's
> better now than it was. Adrian: thanks for reporting this failure.
>
> -greg
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