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b9a5be5a2d
* Remove accidentally tracked files and unset x flag * Ignore ComicNeue * Unify test tag to `reader` * Trivial destructors * Bump CMAKE_CXX_STANDARD to 14 (#4165)
60 lines
1.5 KiB
C++
60 lines
1.5 KiB
C++
//
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// Copyright (C) 2019 Greg Landrum
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#ifndef RDKIT_PICKERHELPERS_H
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#define RDKIT_PICKERHELPERS_H
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#include <vector>
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#include <DataStructs/BitOps.h>
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// NOTE: TANIMOTO and DICE provably return the same results for the diversity
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// picking this is still here just in case we ever later want to support other
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// methods.
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typedef enum { TANIMOTO = 1, DICE } DistanceMethod;
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template <typename BV>
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class pyBVFunctor {
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public:
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pyBVFunctor(const std::vector<const BV *> &obj, DistanceMethod method)
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: d_obj(obj), d_method(method) {}
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~pyBVFunctor() = default;
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double operator()(unsigned int i, unsigned int j) {
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double res = 0.0;
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switch (d_method) {
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case TANIMOTO:
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res = 1. - TanimotoSimilarity(*d_obj[i], *d_obj[j]);
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break;
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case DICE:
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res = 1. - DiceSimilarity(*d_obj[i], *d_obj[j]);
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break;
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default:
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throw_value_error("unsupported similarity value");
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}
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return res;
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}
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private:
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const std::vector<const BV *> &d_obj;
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DistanceMethod d_method;
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};
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class pyobjFunctor {
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public:
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pyobjFunctor(python::object obj) : dp_obj(std::move(obj)) {}
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~pyobjFunctor() = default;
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double operator()(unsigned int i, unsigned int j) {
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return python::extract<double>(dp_obj(i, j));
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}
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private:
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python::object dp_obj;
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};
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#endif // RDKIT_PICKERHELPERS_H
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