Hi again, I've managed to make it work. Please find the working code attached as a notebook. Unfortunately, it seam there is a small bug with SetScale: if the diff in min/max x or y in the minimum point and maximum point is zero or close to zero, then the molecules are broken. I've added a margin of 1 to each sides and it worked.
---- Pozdrawiam, | Best regards, Maciek Wójcikowski [email protected] 2017-09-14 20:53 GMT+02:00 Maciek Wójcikowski <[email protected]>: > I've tried that, but ended up with molecules out of picture. I'll try > again tomorrow and ping back here should I succeed. The real problem were > two atom molecules, which have delta x or y = 0, such as C=0 or CN. > > ---- > Pozdrawiam, | Best regards, > Maciek Wójcikowski > [email protected] > > 2017-09-14 17:21 GMT+02:00 Greg Landrum <[email protected]>: > >> Hi Maciek, >> >> You can do this by calling setScale() method on MolDraw2D(). There's not >> a decent python example around yet (would be something for the cookbook I >> suppose), but the C++ code isn't too complex and demonstrates how it works: >> https://github.com/rdkit/rdkit/blob/master/Code/GraphMol/ >> MolDraw2D/test1.cpp#L1962 >> >> Hope this helps, >> -greg >> >> >> On Thu, Sep 14, 2017 at 10:24 AM, Maciek Wójcikowski < >> [email protected]> wrote: >> >>> Hi RDKitters! >>> >>> Quick question: is there a way to force drawing to output molecules on a >>> grid image or separate in fixed scale (i.e. constant/matching bond length)? >>> >>> ---- >>> Pozdrawiam, | Best regards, >>> Maciek Wójcikowski >>> [email protected] >>> >>> ------------------------------------------------------------ >>> ------------------ >>> Check out the vibrant tech community on one of the world's most >>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot >>> _______________________________________________ >>> Rdkit-discuss mailing list >>> [email protected] >>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >>> >>> >> >
fixed_bond_drawing.ipynb
Description: application/ipynb
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