RDKit
Open-source cheminformatics and machine learning.
AlignMolecules.h File Reference
#include <Geometry/Transform3D.h>
#include <Numerics/Vector.h>
#include <vector>

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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.
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