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.
The internal fragment library for the Omega TK shared library is now stored in a more space and time efficient manner. Creating an OEOmega object and running it on a single molecule should now be faster. For example, running the
simple_omega.pyexample on a single benzene now takes 0.25 seconds instead of 0.83 seconds. Your mileage may vary depending upon operating system and hardware.The python global interpreter lock will now be released when entering OMEGA toolkit calls.