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#include <RDGeneral/export.h>
#include <list>
#include <map>
#include <DataStructs/BitOps.h>
#include <DataStructs/ExplicitBitVect.h>
#include <SimDivPickers/MaxMinPicker.h>
#include <RDGeneral/Exceptions.h>
namespace {
class taniFunctor {
public:
taniFunctor(const std::vector<ExplicitBitVect> &ebvs, bool useCache) : df_useCache(useCache), d_ebvs(ebvs) {}
double operator()(unsigned int i, unsigned int j) {
double res;
if(df_useCache){
std::pair<unsigned int, unsigned int> idxPair(i, j);
if (this->d_cache.count(idxPair) > 0) {
res = this->d_cache[idxPair];
} else {
res = 1. - TanimotoSimilarity(d_ebvs[i], d_ebvs[j]);
this->d_cache[idxPair] = res;
}
} else {
res = 1. - TanimotoSimilarity(d_ebvs[i], d_ebvs[j]);
}
return res;
}
private:
bool df_useCache;
const std::vector<ExplicitBitVect> &d_ebvs;
std::map<std::pair<unsigned int, unsigned int>, double> d_cache;
};
}
std::vector<int> pickUsingFingerprints(
const std::vector<ExplicitBitVect> &ebvs, unsigned int nToPick,
int seed = -1, std::vector<int> firstPicks = std::vector<int>(), bool useCache=true) {
if (nToPick >= ebvs.size())
throw ValueErrorException("nToPick is larger than the vector size");
std::vector<int> res;
RDPickers::MaxMinPicker picker;
taniFunctor ftor(ebvs,useCache);
res = picker.lazyPick(ftor, ebvs.size(), nToPick, firstPicks, seed);
return res;
}
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