This release has been updated to handle the most recent versions of RDKit, Open Babel, and OEChem/OEGraphSim. This includes detection of the new MACCS versions they all implement (key 44 was missing), and support for RDKit’s Avalon and pattern fingerprints.
There is some general performance tuning. The FPS parser is about 40% faster and the MACCS search is about 30% faster. In addition, the NxM k-nearest search is now parallelized. Somehow I left it out when I added OpenMP support in ...Continue Reading →