Shape TK 1.9.6¶
Major bug fixes¶
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#.