add support for a diversity picker to java wrapper

Code/JavaWrappers/CMakeLists.txt

@@ -17,6 +17,7 @@ if(WIN32)
 	Optimizer
 	MolAlign
 	Alignment
+        SimDivPickers
 	RDGeometryLib RDGeneral )
         if(RDK_BUILD_INCHI_SUPPORT)
           set(RDKit_Wrapper_Libs RDInchiLib ${INCHI_LIBRARIES} ${RDKit_Wrapper_Libs})
@@ -31,6 +32,7 @@ else()
 	Optimizer_static
 	MolAlign_static
 	Alignment_static
+        SimDivPickers_static
 	RDGeometryLib_static RDGeneral_static )
         if(RDK_BUILD_INCHI_SUPPORT)
           set(RDKit_Wrapper_Libs RDInchiLib_static Inchi_static ${RDKit_Wrapper_Libs})

Code/JavaWrappers/DiversityPick.h

@@ -0,0 +1,38 @@
+#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
+                                       ){
+  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);
+  return res;
+}

Code/JavaWrappers/DiversityPick.i

@@ -0,0 +1,11 @@
+
+%{
+#include <DataStructs/BitOps.h>
+#include <DataStructs/ExplicitBitVect.h>
+#include "DiversityPick.h"
+%}
+
+%template(EBV_Vect) std::vector< ExplicitBitVect >;
+
+%include "DiversityPick.h";
+

Code/JavaWrappers/gmwrapper/GraphMolJava.i

@@ -252,3 +252,5 @@ typedef unsigned long long int	uintmax_t;
 #ifdef BUILD_INCHI_SUPPORT
 %include "../Inchi.i"
 #endif
+
+%include "../DiversityPick.i"