Shape TK 1.7.1

New features

  • 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.
  • 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.

Bug fixes