Re: [Cdk-devel] SDG Questions/Issues

[John M. <joh...@gm...>]

Hi Cyrus,

> First, is there a good way to pick reasonable dimensions for the drawing?


Yes, I don’t have time to put together and test an example but basically the rendering depends on a zoom and a scale, the paint method you’re using resets these for each molecule there should be another paint() method that doesn’t and allows you to:

> setZoom()

> setScale()

> calculateDiagramBounds()


More here I think - https://github.com/JChemPaint/jchempaint/wiki/Zoom-and-scale

To order the atoms is really clunky with the AtomContainer but would look something like this in Java: https://gist.github.com/johnmay/9804684

// compute labelling (others are available)
final long[] labels = Canon.label(m, GraphUtil.toAdjList(m));
 
IAtom[] atoms = AtomContainerManipulator.getAtomArray(m);
IBond[] bonds = AtomContainerManipulator.getBondArray(m);
 
// atoms don't know their index
for (int i = 0; i < labels.length; i++)
  atoms[i].setProperty("rank", labels);
  
// sort atoms and bonds (ensure neighbours are provided in the same order)
Arrays.sort(atoms, new Comparator<IAtom>() {
    @Override public int compare(IAtom a, IAtom b) {
        return a.getProperty("rank", Long.class)
                .compareTo(a.getProperty("rank", Long.class));
    }
});
Arrays.sort(bonds, new Comparator<IBond>() {
    @Override public int compare(IBond a, IBond b) {
        long a1 = a.getAtom(0).getProperty("rank");
        long a2 = a.getAtom(1).getProperty("rank");
        long b1 = b.getAtom(0).getProperty("rank");
        long b2 = b.getAtom(1).getProperty("rank");
        int cmp = Longs.compare(Math.min(a1, a2), Math.min(b1, b2));
        return cmp != 0 ? cmp : Longs.compare(Math.max(a1, a2), Math.max(b1, b2)); 
    }
});
 
// set the new orderings
m.setAtoms(atoms);
m.setBonds(bonds);
 
// clean up
for (IAtom a : m.atoms()) {
    a.removeProperty("rank");
    if (a.getProperties().isEmpty())
        a.setProperties(null);
}

J

On 26 Mar 2014, at 18:47, Cyrus Harmon <ch...@bo...> wrote:

> 
> I’ve been using the 2D SDG routines recently and have run across a couple of issues.
> 
> First, is there a good way to pick reasonable dimensions for the drawing? Drawing something like ethanol in a 512x512 graphics region doesn’t work out to well. Or, expressed differently, is there a way to specify, say, a font/atom size and get back an appropriately sized graphic element?
> 
> Second, I’ve noticed that isomorphic atom containers with distinct underlying atomic representations (e.g. from reading distinct but equivalent SMILES strings) can yield different 2D structure diagrams. Are there any facilities for canonicalizing an atom container prior to rendering? I suppose I could write and then read back a canonical SMILES string, but that seems like a rather roundabout approach.
> 
> thanks,
> 
> Cyrus
> 
> 
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