Omega TK 2.2.2

Bug fixes

  • Fixed a major bug that would cause highly-symmetric, highly-fluorinated compounds to crash the program or hang a slave in PVM mode.
  • Fixed a bug in atom typing when building fragments from scratch that, in some rare cases, could result in differing fragment geometries depending on the order of input of the molecules.
  • Added more places that check for time exceeding max time. This is more just to prevent overly large molecules from appearing to hang.
  • If OMEGA is called with a fixed predicate, this now implies that FromCT is false. In other words, if you want to use a predicate to fix atoms, you need to use a 3D structure as input.