Shape TK

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

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.