RDDepictor.h File Reference

#include <RDGeneral/types.h>
#include <list>
#include <GraphMol/ROMol.h>
#include "EmbeddedFrag.h"

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDDepict
Functions
unsigned int	RDDepict::compute2DCoords (RDKit::ROMol &mol, const RDGeom::INT_POINT2D_MAP *coordMap=0, bool canonOrient=false, bool clearConfs=true, unsigned int nFlipsPerSample=0, unsigned int nSamples=0, int sampleSeed=0, bool permuteDeg4Nodes=false)
	Generate 2D coordinates (a depiction) for a molecule.
unsigned int	RDDepict::compute2DCoordsMimicDistMat (RDKit::ROMol &mol, const DOUBLE_SMART_PTR *dmat=0, bool canonOrient=true, bool clearConfs=true, double weightDistMat=0.5, unsigned int nFlipsPerSample=3, unsigned int nSamples=100, int sampleSeed=25, bool permuteDeg4Nodes=true)
	Compute the 2D coordinates such the interatom distances.