Shape TK 3.4.1.4

May 2021

• A bug that caused some molecules to incorrectly have shape Tanimoto scores of 1.0 has been fixed.

Shape TK 3.4.1

Fall 2020

New features

• A new function, OEIsFastROCSShapeQuery, has been added that determines if an OEShapeQuery object is compatible with FastROCS TK.

Major bug fixes

• An issue that caused performance slowdown in OESelfShape has been fixed.
• An issue that caused OEGridColorFunc to give incorrect results when used with a custom color force field containing a range value other than 1.0 has been fixed.

Minor bug fixes

• The UserColor example has been updated to more robustly check return statuses. See Calculating Overlap.