Hi Paul,
That is indeed very strange behavior and I can't think of what would cause
it. I'm not able to reproduce it with either the current github master, the
2015_09_2, or the 2015_03_1 release. Can you please send me a small test
program that reproduces the problem?
-greg
On Wed, Feb 17, 2016 at 1:10 AM, Paul Emsley <[email protected]>
wrote:
>
> Dear RDKitters,
>
> I have the following test code:
>
> std::string smiles="Clc1ccccc1";
> RDKit::ROMol *m_local = RDKit::SmilesToMol(smiles);
> RDDepict::compute2DCoords(*m_local);
> RDKit::Conformer conf = m_local->getConformer();
> WedgeMolBonds(*m_local, &conf);
> bool includeStereo = true;
> bool kekulize = false;
> std::string mol_file_name = "testmol.mol";
> RDKit::MolToMolFile(*m_local, mol_file_name, includeStereo, confId,
> kekulize);
> std::string png_file_name = "image-test.png";
> {
> RDKit::MolDraw2DCairo drawer(200, 200);
> drawer.drawMolecule(*m_local);
> drawer.finishDrawing();
> drawer.writeDrawingText(png_file_name.c_str());
> }
>
> The mol file seems sane (attached) but the png has strangely positioned
> atoms (the Cl in this case) (attached).
>
> What am I doing wrong?
>
> (Using RDKit-2015-03-01)
>
> Thanks,
>
> Paul.
>
>
>
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