Added new types in OEBOOrientation. All of
these are designed to provide a more deterministic search over the
reference molecule for those case where the size of the fit
molecule is much smaller than the reference, for example, when trying to
match a fragment into part of a reference molecule.
OEBOOrientation_InertialAtHeavyAtoms moves
the center of mass of the fit molecule to each reference molecule
heavy atom and performs 4 inertial starts at the position. This
results in many more starting positions, but provides a more
direct way to search over an entire reference molecule, without
resorting to random starts.
Fixed a bug when calculating Tanimoto while using a grid as the reference
object.
Added more functions to manipulate the color atoms on a
molecule. These include the ability to add color atoms one at a
time (OEAddColorAtom) and the ability to get an
iterator of color atoms from a molecule
(OEGetColorAtoms).
Added a pair of functions (OEShape::OEColorAtomsToString and
OEShape::OEStringToColorAtoms) that allow converting the color
atoms of a molecule into a compressed string representation (that is
attached to the molecule) and then to restore the actual color atoms from
that string.