Shape TK 1.9.6

New features

• A new OEHasPerceivedColorAtoms function has been added for determining whether OEAddColorAtoms has already been called on a molecule.

Major bug fixes

• OEBestOverlay will no longer cause undefined behavior and frequent crashes, particularly in Java, when more than one OEBestOverlay object is created and destroyed.

• Dummy atoms (atoms with an atomic number of 0) with non-zero radius will no longer cause shape Tanimoto values to exceed 1.0. These dummy atoms are now properly ignored for shape Tanimoto calculations.

• Undefined behavior can now be avoided when handling 32 different types of color atoms.

• Internal refactoring has been performed to improve stability.

Minor bug fixes

Examples of using exclusion volumes in a ROCS search were added for C++, Java, and C#.