Shape TK 1.7.1¶
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::InertialAtHeavyAtomsmoves 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.
OEBOOrientation::InertialAtColorAtomsperforms a similar search as above, but just moves to the location of each reference molecule color atom.
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 (
Added a pair of functions (
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.