RDCode: MolTransforms.h File Reference

# 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.