Shape TK 1.9.6¶
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#.