RDCode: AlignMolecules.h File Reference

# AlignMolecules.h File Reference

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

Go to the source code of this file.

## Namespaces
namespace | RDKit
namespace | RDKit::MolAlign
## Classes
class | RDKit::MolAlign::MolAlignException
## 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.