11 #ifndef _RDDEPICTOR_H_ 12 #define _RDDEPICTOR_H_ 58 bool canonOrient=
false,
60 unsigned int nFlipsPerSample=0,
61 unsigned int nSamples=0,
63 bool permuteDeg4Nodes=
false);
116 bool canonOrient=
true,
117 bool clearConfs=
true,
118 double weightDistMat=0.5,
119 unsigned int nFlipsPerSample=3,
120 unsigned int nSamples=100,
122 bool permuteDeg4Nodes=
true);
boost::shared_array< double > DOUBLE_SMART_PTR
unsigned int 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.
Defines the primary molecule class ROMol as well as associated typedefs.
ROMol is a molecule class that is intended to have a fixed topology.
std::map< int, Point2D > INT_POINT2D_MAP
Includes a bunch of functionality for handling Atom and Bond queries.
unsigned int 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.