RDKit: AlignMolecules.h File Reference

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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
| RDKit
| Std stuff.
| 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. More...
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. More...
double | RDKit::MolAlign::getBestRMS (ROMol &probeMol, ROMol &refMol, int probeId=-1, int refId=-1, const std::vector< MatchVectType > &map=std::vector< MatchVectType >(), int maxMatches=1e6)
| Returns the optimal RMS for aligning two molecules, taking. More...
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, std::vector< double > *RMSlist=0)
| Align the conformations of a molecule using a common set of atoms. If. More...