AlignMolecules.h File Reference

#include <Geometry/Transform3D.h>
#include <Numerics/Vector.h>
#include <vector>

Go to the source code of this file.

Classes
class	RDKit::MolAlign::MolAlignException
Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
namespace	RDKit::MolAlign
Functions
double	RDKit::MolAlign::getAlignmentTransform (const ROMol &prbMol, const ROMol &refMol, RDGeom::Transform3D &trans, int prbCid=-1, int refCid=-1, const MatchVectType *atomMap=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50)
	Alignment functions.
double	RDKit::MolAlign::alignMol (ROMol &prbMol, const ROMol &refMol, int prbCid=-1, int refCid=-1, const MatchVectType *atomMap=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50)
	Optimally (minimum RMSD) align a molecule to another molecule.
void	RDKit::MolAlign::alignMolConformers (ROMol &mol, const std::vector< unsigned int > *atomIds=0, const std::vector< unsigned int > *confIds=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50)
	Align the conformations of a molecule using a common set of atoms.