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//
// Copyright (C) 2019 Greg Landrum
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef RDKIT_PICKERHELPERS_H
#define RDKIT_PICKERHELPERS_H
#include <vector>
#include <DataStructs/BitOps.h>
// NOTE: TANIMOTO and DICE provably return the same results for the diversity
// picking this is still here just in case we ever later want to support other
// methods.
typedef enum { TANIMOTO = 1, DICE } DistanceMethod;
template <typename BV>
class pyBVFunctor {
public:
pyBVFunctor(const std::vector<const BV *> &obj, DistanceMethod method)
: d_obj(obj), d_method(method) {}
~pyBVFunctor() = default;
double operator()(unsigned int i, unsigned int j) {
double res = 0.0;
switch (d_method) {
case TANIMOTO:
res = 1. - TanimotoSimilarity(*d_obj[i], *d_obj[j]);
break;
case DICE:
res = 1. - DiceSimilarity(*d_obj[i], *d_obj[j]);
break;
default:
throw_value_error("unsupported similarity value");
}
return res;
}
private:
const std::vector<const BV *> &d_obj;
DistanceMethod d_method;
};
class pyobjFunctor {
public:
pyobjFunctor(python::object obj) : dp_obj(std::move(obj)) {}
~pyobjFunctor() = default;
double operator()(unsigned int i, unsigned int j) {
return python::extract<double>(dp_obj(i, j));
}
private:
python::object dp_obj;
};
#endif // RDKIT_PICKERHELPERS_H
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