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//
// Copyright (C) 2017 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.
//
#include <RDGeneral/export.h>
#ifndef RDKIT_SUBSTRUCT_METHODS_H
#define RDKIT_SUBSTRUCT_METHODS_H
#include <boost/python.hpp>
#include <RDBoost/Wrap.h>
#include <GraphMol/Substruct/SubstructMatch.h>
namespace RDKit {
inline PyObject *convertMatches(const MatchVectType &matches) {
PyObject *res = PyTuple_New(matches.size());
std::for_each(matches.begin(), matches.end(), [res](const auto &pair) {
PyTuple_SetItem(res, pair.first, PyInt_FromLong(pair.second));
});
return res;
}
inline PyObject *convertMatchesToTupleOfPairs(const MatchVectType &matches) {
PyObject *res = PyTuple_New(matches.size());
std::for_each(matches.begin(), matches.end(),
[res, &matches](const auto &pair) {
PyObject *pyPair = PyTuple_New(2);
PyTuple_SetItem(pyPair, 0, PyInt_FromLong(pair.first));
PyTuple_SetItem(pyPair, 1, PyInt_FromLong(pair.second));
PyTuple_SetItem(res, &pair - &matches.front(), pyPair);
});
return res;
}
template <typename T1, typename T2>
bool HasSubstructMatch(T1 &mol, T2 &query, bool recursionPossible = true,
bool useChirality = false,
bool useQueryQueryMatches = false) {
NOGIL gil;
MatchVectType res;
return SubstructMatch(mol, query, res, recursionPossible, useChirality,
useQueryQueryMatches);
}
template <typename T1, typename T2>
PyObject *GetSubstructMatch(T1 &mol, T2 &query, bool useChirality = false,
bool useQueryQueryMatches = false) {
MatchVectType matches;
{
NOGIL gil;
SubstructMatch(mol, query, matches, true, useChirality,
useQueryQueryMatches);
}
return convertMatches(matches);
}
template <typename T1, typename T2>
PyObject *GetSubstructMatches(T1 &mol, T2 &query, bool uniquify = true,
bool useChirality = false,
bool useQueryQueryMatches = false,
unsigned int maxMatches = 1000) {
std::vector<MatchVectType> matches;
int matched;
{
NOGIL gil;
matched = SubstructMatch(mol, query, matches, uniquify, true, useChirality,
useQueryQueryMatches, maxMatches);
}
PyObject *res = PyTuple_New(matched);
for (int idx = 0; idx < matched; idx++) {
PyTuple_SetItem(res, idx, convertMatches(matches[idx]));
}
return res;
}
template <typename T1, typename T2>
void pySubstructHelper(T1 &mol, T2 &query,
const SubstructMatchParameters ¶ms,
std::vector<MatchVectType> &matches) {
if (params.extraFinalCheck) {
// NOTE: Because we are going into/out of python here, we can't
// run with NOGIL
matches = SubstructMatch(mol, query, params);
} else {
NOGIL gil;
matches = SubstructMatch(mol, query, params);
}
}
template <typename T1, typename T2>
bool helpHasSubstructMatch(T1 &mol, T2 &query,
const SubstructMatchParameters ¶ms) {
SubstructMatchParameters ps = params;
ps.maxMatches = 1;
std::vector<MatchVectType> matches;
pySubstructHelper(mol, query, params, matches);
return matches.size() != 0;
}
template <typename T1, typename T2>
PyObject *helpGetSubstructMatch(T1 &mol, T2 &query,
const SubstructMatchParameters ¶ms) {
SubstructMatchParameters ps = params;
ps.maxMatches = 1;
std::vector<MatchVectType> matches;
pySubstructHelper(mol, query, params, matches);
MatchVectType match;
if (matches.size()) {
match = matches[0];
}
return convertMatches(match);
}
template <typename T1, typename T2>
PyObject *helpGetSubstructMatches(T1 &mol, T2 &query,
const SubstructMatchParameters ¶ms) {
std::vector<MatchVectType> matches;
pySubstructHelper(mol, query, params, matches);
PyObject *res = PyTuple_New(matches.size());
for (size_t idx = 0; idx < matches.size(); idx++) {
PyTuple_SetItem(res, idx, convertMatches(matches[idx]));
}
return res;
}
} // namespace RDKit
#endif
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