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