Interface Transformer

    • Method Detail

      • transform transform​(Molecule mol)

        Transforms a Molecule. The molecule object is changed during the transformation, the mappings between old and new atom indexes are returned by the transformation.

        TODO: revise this interface, do we really want to force implementations to change the input molecule rather than return a one?
        mol - the molecule
        AtomIndexMapper between old and new atom indexes
        Throws: - if there is an error during the transformation