OETrans

class OETrans

This class represents OETrans.

The OETrans class is a container of high-level molecular transformations. It can be used to hold and wrap a series of molecular transformations, which can be applied to OEConfBase objects with a single function call. The OETrans container keeps its own copies of the OETransBases.

Constructors

OETrans() -> OETrans

Default constructor.

OETrans(rhs: OETrans) -> OETrans

Copy constructor.

OETrans(tr: OETransBase) -> OETrans

Creates a OETrans transformation container and adds a copy of the OETransBase object to the container.

operator bool

IsValid() -> bool

Returns true, if at least one transformation (OETransBase) is stored in the OETrans object.

Clear

Clear() -> None

Removes all transformations (OETransBase) from the OETrans object.

Compress

Compress() -> None

Extract

Extract(rmat: OEFloatArray, trans: OEFloatArray,
        clobber: bool = True) -> None
Extract(rmat: OEDoubleArray, trans: OEDoubleArray,
        clobber: bool = True) -> None

Extract the OETransBase transformation as a rotation matrix, rmat, and a translation vector, trans.

GetInverse

GetInverse(inverse: OETrans) -> bool

GetTransforms

GetTransforms() -> OETransBaseIter

Returns an iterator over the transformations (OETransBase) stored in the OETrans object.

PushBack

PushBack(t: OETransBase) -> None

Makes a copy of the OETransBase transformation and adds it to the end of the OETrans container.

PushFront

PushFront(t: OETransBase) -> None

Makes a copy of the OETransBase transformation and adds it to the front of the OETrans container.

Transform

Transform(conf: OEConfBase) -> None
Transform(mol: Union[OEGraphMol,OEMol,OEQMol]) -> None

Applies the transformation specified by the OETransBase object to the molecule or conformer passed.

Transform(coords: OEFloatArray, ncoords: int, dim: int) -> None
Transform(coords: OEDoubleArray, ncoords: int, dim: int) -> None

Applies all transformations stored in the OETrans object to the a set of coordinates (‘coords’). The ‘row’ argument specifies the number of coordinates in ‘coords’ array, while the ‘dim’ argument specifies the dimension of the coordinates. These methods presumes that the size of ‘coords’ at least \(rows*dim\).