A new API has been added to perform rapid searching of fingerprints using the popcount method:
GraphSim TK currently only supports the popcount search method for fingerprints where the size is multiple of 256. This means that the OEFPType.MACCS166 fingerprint type is currently not supported. See the User-defined Fingerprint section.
The above-mentioned OESimScore class API change means that the following warning messages could be encountered when compiling old code with the new GraphSim TK:
implicit conversion loses floating point precision: 'double' to 'float'
for (OEIter<OESimScore> si = fpdb.GetScores(mol); si; ++si) float score = si->GetScore(); // GetScore() now returns double
implicit conversion loses integer precision : 'size_t' to 'unsigned int'
for (OEIter<OESimScore> si = fpdb.GetScores(mol); si; ++si) unsigned int molidx = si->GetIdx(); // GetIdx() now returns size_t