Omega TK 2.5.2
New features
The fragment library is now shared across multiple instances of the OEOmega objects in a thread-safe manner. This can greatly reduce the amount of memory needed to run a multi-threaded version of Omega TK. For example, the memory consumption of Omega TK running across 8-cores dropped from 715MB to 258MB for 14,000 lead-like compounds from MDDR. This can also lead to a performance improvement since expensive fragment generation can sometimes be avoided if it has already been completed by another thread.
A multi-threaded Omega TK example has been added
omega_ompto demonstrate how to use Omega TK with OpenMP.The internal fragment library for the Omega TK static library is now stored in a more space and time efficient manner. Binaries linked to the Omega TK library should now be smaller, for example, the RHEL6
simple_omegaexample is now 53MB instead of 77MB. The library load time has also been improved. For example, running the RHEL6simple_omegaexample on a single benzene will now take 0.20 seconds instead of 0.78 seconds. Your mileage may vary depending upon operating system and hardware.
Minor bug fixes
Now operator() will fail nicely and return false for non-3D input if SetFromCT is set to false.
All ring bonds will be left unset by OEFlipper unless forceFlip=true.