Chem.rdMolTransforms

Package Chem :: Module rdMolTransforms |
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# Module rdMolTransforms

    Module containing functions to perform 3D operations like rotate and translate conformations

Functions | [hide private]
CanonicalizeConformer(...) Canonicalize the orientation of a conformer so that its principal axes... | source code
CanonicalizeMol(...) Loop over the conformers in a molecule and canonicalize their orientation... | source code
ComputeCanonicalTransform(...) Compute the transformation required aligna conformer so that... | source code
ComputeCentroid(...) Compute the centroid of the conformation - hydrogens are ignored and no attention... | source code
TransformConformer(...) Transform the coordinates of a conformer... | source code

Function Details | [hide private]

### CanonicalizeConformer(...) | source code
    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:
        CanonicalizeConformer(RDKit::Conformer {lvalue} conf, RDGeom::Point3D const* center=None, bool normalizeCovar=False, bool ignoreHs=True) -> void*

### CanonicalizeMol(...) | source code
    Loop over the conformers in a molecule and canonicalize their orientation
    C++ signature:
        CanonicalizeMol(RDKit::ROMol {lvalue} mol, bool normalizeCovar=False, bool ignoreHs=True) -> void*

### ComputeCanonicalTransform(...) | source code
    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:
        ComputeCanonicalTransform(RDKit::Conformer conf, RDGeom::Point3D const* center=None, bool normalizeCovar=False, bool ignoreHs=True) -> _object*

### ComputeCentroid(...) | source code
    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:
        ComputeCentroid(RDKit::Conformer conf, bool ignoreHs=True) -> RDGeom::Point3D

### TransformConformer(...) | source code
    Transform the coordinates of a conformer
    C++ signature:
        TransformConformer(RDKit::Conformer {lvalue}, boost::python::api::object) -> void*