Re: [Rdkit-devel] drawing amino acids

[Greg L. <gre...@gm...>]

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/9af90524a41825b67ffb19cdbff9b363d5a7ca7e/Code/GraphMol/MolDraw2D/test1.cpp#L987

There are a bunch of other examples in that file too.

-greg