Re: [Rdkit-devel] drawing amino acids

[Igor F. <igo...@gm...>]

Great - thanks, I'll try it!

Igor

On Fri, Sep 8, 2017 at 8:27 AM, Greg Landrum <gre...@gm...> wrote:

>
> On Fri, Sep 8, 2017 at 2:10 PM, Igor Filippov <igo...@gm...>
> wrote:
>
>>
>>>
>>> Could it be that you didn't generate coordinates for the molecule?
>>>
>>> The result is the same for me whether I load the molecule from an SD
>> file with coordinates, or generate 2D or 3D coordinates on the fly.
>> Does it display correctly for you?
>>
>
> Yeah, This snippet:
>
> In [21]: m = Chem.MolFromSmiles('NC(=O)C(N)CCCC[NH3+]')
>
> In [22]: nm = Draw.PrepareMolForDrawing(m)
>
> In [23]: d = Draw.MolDraw2DCairo(200,200)
>
> In [24]: d.DrawMolecule(nm)
>
> In [25]: d.FinishDrawing()
>
> In [26]: open('blah.png','wb+').write(d.GetDrawingText())
> Out[26]: 2730
>
>
> Produces the png file that's attached.
>
>
>> BTW: rdMolDraw2D.PrepareMolForDrawing() is a useful function to know
>>> about.
>>>
>> I am doing it from c++, is there an equivalent there?
>>
>
> Sure, here's some testing code that uses it:
> https://github.com/rdkit/rdkit/blob/9af90524a41825b67ffb19cdbff9b3
> 63d5a7ca7e/Code/GraphMol/MolDraw2D/test1.cpp#L987
>
> There are a bunch of other examples in that file too.
>
> -greg
>
>