Module rdMolTransforms

CanonicalizeConformer( (Conformer)conf [, (Point3D)center=None [, (bool)normalizeCovar=False [, (bool)ignoreHs=True]]]) -> None :
    Canonicalize the orientation of a conformer so that its principal axes
                   around the specified center point coincide with the x, y, z axes
      
      ARGUMENTS:
        - conf : conformer of interest 
        - center : optionally center point about which the principal axes are computed 
                              if not specified the centroid of the conformer will be used
        - normalizeCovar : Optionally normalize the covariance matrix by the number of atoms
    

    C++ signature :
        void CanonicalizeConformer(RDKit::Conformer {lvalue} [,RDGeom::Point3D const*=None [,bool=False [,bool=True]]])

CanonicalizeMol( (Mol)mol [, (bool)normalizeCovar=False [, (bool)ignoreHs=True]]) -> None :
    Loop over the conformers in a molecule and canonicalize their orientation

    C++ signature :
        void CanonicalizeMol(RDKit::ROMol {lvalue} [,bool=False [,bool=True]])

ComputeCanonicalTransform( (Conformer)conf [, (Point3D)center=None [, (bool)normalizeCovar=False [, (bool)ignoreHs=True]]]) -> object :
    Compute the transformation required aligna conformer so that
                   the the principal axes align up with the x,y, z axes
                   The conformer itself is left unchanged
      ARGUMENTS:
        - conf : the conformer of interest
        - center : optional center point to compute the principal axes around (defaults to the centroid)
        - normalizeCovar : optionally normalize the covariance matrix by the number of atoms
    

    C++ signature :
        _object* ComputeCanonicalTransform(RDKit::Conformer [,RDGeom::Point3D const*=None [,bool=False [,bool=True]]])

ComputeCentroid( (Conformer)conf [, (bool)ignoreHs=True]) -> Point3D :
    Compute the centroid of the conformation - hydrogens are ignored and no attention
                               if paid to the difference in sizes of the heavy atoms
    

    C++ signature :
        RDGeom::Point3D ComputeCentroid(RDKit::Conformer [,bool=True])

TransformConformer( (Conformer)arg1, (AtomPairsParameters)arg2) -> None :
    Transform the coordinates of a conformer

    C++ signature :
        void TransformConformer(RDKit::Conformer {lvalue},boost::python::api::object)