Embedder.h File Reference

#include <GraphMol/ROMol.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDKit::DGeomHelpers
Functions
int	RDKit::DGeomHelpers::EmbedMolecule (ROMol &mol, unsigned int maxIterations=30, int seed=-1, bool clearConfs=true, bool useRandomCoords=false, double boxSizeMult=2.0, bool randNegEig=true, unsigned int numZeroFail=1, double optimizerForceTol=1e-3, double basinThresh=5.0)
	Compute an embedding (in 3D) for the specified molecule using Distance Geometry.
INT_VECT	RDKit::DGeomHelpers::EmbedMultipleConfs (ROMol &mol, unsigned int numConfs=10, unsigned int maxIterations=30, int seed=-1, bool clearConfs=true, bool useRandomCoords=false, double boxSizeMult=2.0, bool randNegEig=true, unsigned int numZeroFail=1, double optimizerForceTol=1e-3, double basinThresh=5.0, double pruneRmsThresh=-1.0)

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