Shape TK 1.9.6

New features

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#.