MolTransforms.h File Reference

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

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDGeom
namespace	MolTransforms

Functions
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::transformMolsAtoms (RDKit::ROMol *mol, RDGeom::Transform3D &tform)
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::transformAtom (RDKit::Atom *atom, RDGeom::Transform3D &tform)
RDKIT_MOLTRANSFORMS_EXPORT RDGeom::Point3D	MolTransforms::computeCentroid (const RDKit::Conformer &conf, bool ignoreHs=true, const std::vector< double > *weights=nullptr)
	Compute the centroid of a conformer.
RDKIT_MOLTRANSFORMS_EXPORT RDGeom::Transform3D *	MolTransforms::computeCanonicalTransform (const RDKit::Conformer &conf, const RDGeom::Point3D *center=nullptr, bool normalizeCovar=false, bool ignoreHs=true)
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::transformConformer (RDKit::Conformer &conf, const RDGeom::Transform3D &trans)
	Transform the conformation using the specified transformation.
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::transformMolSubstanceGroups (RDKit::ROMol &mol, const RDGeom::Transform3D &trans)
	Transforms coordinates in a molecule's substance groups.
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::canonicalizeConformer (RDKit::Conformer &conf, const RDGeom::Point3D *center=nullptr, bool normalizeCovar=false, bool ignoreHs=true)
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::canonicalizeMol (RDKit::ROMol &mol, bool normalizeCovar=false, bool ignoreHs=true)
	Canonicalize all the conformations in a molecule.
RDKIT_MOLTRANSFORMS_EXPORT double	MolTransforms::getBondLength (const RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId)
	Get the bond length between the specified atoms i, j.
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::setBondLength (RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, double value)
RDKIT_MOLTRANSFORMS_EXPORT double	MolTransforms::getAngleRad (const RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId)
	Get the angle in radians among the specified atoms i, j, k.
double	MolTransforms::getAngleDeg (const RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId)
	Get the angle in degrees among the specified atoms i, j, k.
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::setAngleRad (RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, double value)
void	MolTransforms::setAngleDeg (RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, double value)
RDKIT_MOLTRANSFORMS_EXPORT double	MolTransforms::getDihedralRad (const RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, unsigned int lAtomId)
	Get the dihedral angle in radians among the specified atoms i, j, k, l.
double	MolTransforms::getDihedralDeg (const RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, unsigned int lAtomId)
	Get the dihedral angle in degrees among the specified atoms i, j, k, l.
RDKIT_MOLTRANSFORMS_EXPORT void	MolTransforms::setDihedralRad (RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, unsigned int lAtomId, double value)
void	MolTransforms::setDihedralDeg (RDKit::Conformer &conf, unsigned int iAtomId, unsigned int jAtomId, unsigned int kAtomId, unsigned int lAtomId, double value)