This is very nice!
Here is a shim to draw to wxWidgets, header-file only.
If anyone needs an example how to use it please let me know.
Igor
On Tue, Jan 20, 2015 at 2:41 AM, Greg Landrum <greg.land...@gmail.com>
wrote:
> I merged the pull request this morning. The new C++ drawing code is now
> available on master.
>
> Best,
> -greg
>
>
> On Thu, Jan 15, 2015 at 5:20 AM, Greg Landrum <greg.land...@gmail.com>
> wrote:
>
>> Dear all,
>>
>> I just created a pull request for integration of some new C++ drawing
>> code into the RDKit:
>> https://github.com/rdkit/rdkit/pull/412
>>
>> This is a big one, so I will leave the PR active until the weekend for
>> people to look at and comment on before I merge onto the master.
>>
>> The new code supports rendering to SVG, Cairo (optional), and Qt
>> (optional). Adding support for a new backend is pretty straightforward.
>>
>> There's still work to be done to allow this to be a replacement for the
>> Python-based rendering code in rdkit.Chem.Draw, but it's a big step forward.
>>
>> The original design and code is from Dave Cosgrove. Many thanks to Dave
>> for the contribution, which is really going to help improve the quality of
>> the molecule drawings the RDKit produces.
>>
>> Best,
>> -greg
>>
>>
>
>
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//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
// Author: Igor Filippov based on the work of David Cosgrove (AstraZeneca)
//
// This is a concrete class derived from MolDraw2D that uses RDKit to draw a
// molecule into a wxDC
#ifndef MOLDRAW2DWX_H
#define MOLDRAW2DWX_H
#include <GraphMol/MolDraw2D/MolDraw2D.h>
#include <wx/dc.h>
#include <wx/font.h>
#include <wx/pen.h>
#include <wx/colour.h>
#include <wx/brush.h>
// ****************************************************************************
namespace RDKit {
class MolDraw2Dwx : public MolDraw2D {
public :
MolDraw2Dwx( int width , int height , wxDC &dc ) : MolDraw2D( width , height ), m_dc(dc)
{
//m_Font = wxFont(10, wxFONTFAMILY_TELETYPE, wxFONTSTYLE_NORMAL, wxFONTWEIGHT_NORMAL);
//m_dc.SetFont(m_Font, *wxBLACK);
}
// set font size in molecule coordinate units. That's probably Angstrom for
// RDKit. It will turned into drawing units using scale_, which might be
// changed as a result, to make sure things still appear in the window.
void setFontSize( float new_size )
{
MolDraw2D::setFontSize( new_size );
float font_size_in_points = fontSize() * scale();
wxFont font = m_dc.GetFont();
//font.SetPointSize(font_size_in_points);
font.SetPixelSize(wxSize(0,font_size_in_points));
m_dc.SetFont(font);
}
void setColour( const DrawColour &col )
{
MolDraw2D::setColour( col );
float r = col.get<0>();
float g = col.get<1>();
float b = col.get<2>();
wxColour colour(r * 255, g * 255, b * 255);
m_dc.SetTextForeground(colour);
m_dc.SetPen(wxPen(colour));
m_dc.SetBrush(wxBrush(colour));
}
private :
wxDC &m_dc;
void drawLine( const std::pair<float,float> &cds1, const std::pair<float,float> &cds2 )
{
std::pair<float,float> c1 = getDrawCoords( cds1 );
std::pair<float,float> c2 = getDrawCoords( cds2 );
m_dc.DrawLine(c1.first,c1.second,c2.first,c2.second);
}
void drawChar( char c , const std::pair<float,float> &cds )
{
m_dc.DrawText(wxString(c),cds.first,cds.second);
}
void drawTriangle( const std::pair<float,float> &cds1, const std::pair<float,float> &cds2, const std::pair<float,float> &cds3 )
{
std::pair<float,float> c1 = getDrawCoords( cds1 );
std::pair<float,float> c2 = getDrawCoords( cds2 );
std::pair<float,float> c3 = getDrawCoords( cds3 );
wxPoint lines[] = {wxPoint(c1.first,c1.second), wxPoint(c2.first,c2.second), wxPoint(c3.first,c3.second)};
m_dc.DrawLines(3,lines);
}
void clearDrawing()
{
wxColour backgroundColour = m_dc.GetTextBackground();
if (!backgroundColour.Ok())
backgroundColour = wxSystemSettings::GetColour(wxSYS_COLOUR_3DFACE);
const wxBrush &brush = m_dc.GetBrush();
const wxPen &pen = m_dc.GetPen();
m_dc.SetBrush(wxBrush(backgroundColour));
m_dc.SetPen(wxPen(backgroundColour, 1));
m_dc.DrawRectangle(0,0, width(), height());
m_dc.SetBrush(brush);
m_dc.SetPen(pen);
}
// using the current scale, work out the size of the label in molecule coordinates
void getStringSize( const std::string &label, float &label_width, float &label_height ) const
{
if (m_dc.CanGetTextExtent())
{
wxCoord width, height;
m_dc.GetTextExtent(wxString(label), &width, &height);
label_width = float(width) / scale();
label_height = float(height) / scale();
}
}
};
}
#endif // MOLDRAW2DWX_H
------------------------------------------------------------------------------
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Choose from 2 high performing configs, both with 100TB of bandwidth.
Higher redundancy.Lower latency.Increased capacity.Completely compliant.
http://p.sf.net/sfu/gigenet
_______________________________________________
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