File: DiversityPick.h

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rdkit 201203-3
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#include <list>
#include <map>
#include <DataStructs/BitOps.h>
#include <DataStructs/ExplicitBitVect.h>
#include <SimDivPickers/MaxMinPicker.h>
#include <RDBoost/Exceptions.h>

namespace {
  class taniFunctor {
  public:
    taniFunctor(const std::vector<ExplicitBitVect> &ebvs) : d_ebvs(ebvs) {}
    double operator()(unsigned int i,unsigned int j) {
      double res;
      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;
      }
      return res;
    }
  private:
    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>()){
  if(nToPick>=ebvs.size()) throw ValueErrorException("nToPick is larger than the vector size");
  std::vector<int> res;

  RDPickers::MaxMinPicker picker;
  taniFunctor ftor(ebvs);
  res = picker.lazyPick(ftor,ebvs.size(),nToPick,firstPicks,seed);
  return res;
}