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.

  • 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.

  • OEBOOrientation_InertialAtColorAtoms performs a similar search as above, but just moves to the location of each reference molecule color atom.

  • OEBOOrientation_UserInertialStarts, used in conjunction with OEBestOverlay.SetUserStarts allows the user to pick specific points in space to perform the 4 inertial 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.

Bug fixes

• Fixed a bug that could cause a crash when passing an empty molecule into OECalcVolume or OECalcShapeMultipoles.

• Fixed a bug that could cause a crash when passing large molecules to OECalcVolume.