RDKit
Open-source cheminformatics and machine learning.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros
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
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 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...
 
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. More...