MolTransforms.h File Reference

#include <Geometry/point.h>
#include <Numerics/SymmMatrix.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
namespace	RDGeom
namespace	MolTransforms
Functions
void	MolTransforms::transformMolsAtoms (RDKit::ROMol *mol, RDGeom::Transform3D &tform)
void	MolTransforms::transformAtom (RDKit::Atom *atom, RDGeom::Transform3D &tform)
RDGeom::Point3D	MolTransforms::computeCentroid (const RDKit::Conformer &conf, bool ignoreHs=true)
	Compute the centroid of a conformer.
RDNumeric::DoubleSymmMatrix *	MolTransforms::computeCovarianceMatrix (const RDKit::Conformer &conf, const RDGeom::Point3D &center, bool normalize=false, bool ignoreHs=true)
	Compute the covariance matrix for a conformer.
RDGeom::Transform3D *	MolTransforms::computeCanonicalTransform (const RDKit::Conformer &conf, const RDGeom::Point3D *center=0, bool normalizeCovar=false, bool ignoreHs=true)
void	MolTransforms::transformConformer (RDKit::Conformer &conf, const RDGeom::Transform3D &trans)
	Transform the conformation using the specified transformation.
void	MolTransforms::canonicalizeConformer (RDKit::Conformer &conf, const RDGeom::Point3D *center=0, bool normalizeCovar=false, bool ignoreHs=true)
void	MolTransforms::canonicalizeMol (RDKit::ROMol &mol, bool normalizeCovar=false, bool ignoreHs=true)
	Canonicalize all the conformations in a molecule.