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c08ea49bda
* - enable building DLLs on Windows * - export.h and test.h are now auto-generated by CMake
70 lines
2.2 KiB
C++
70 lines
2.2 KiB
C++
//
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// Copyright (C) 2017 Greg Landrum
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//
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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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#include <RDBoost/export.h>
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#ifndef RDKIT_SUBSTRUCT_METHODS_H
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#define RDKIT_SUBSTRUCT_METHODS_H
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#include <boost/python.hpp>
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#include <RDBoost/Wrap.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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namespace RDKit {
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inline PyObject *convertMatches(MatchVectType &matches) {
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PyObject *res = PyTuple_New(matches.size());
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MatchVectType::const_iterator i;
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for (i = matches.begin(); i != matches.end(); i++) {
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PyTuple_SetItem(res, i->first, PyInt_FromLong(i->second));
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}
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return res;
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}
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template <typename T1, typename T2>
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bool HasSubstructMatch(T1 &mol, T2 &query, bool recursionPossible = true,
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bool useChirality = false,
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bool useQueryQueryMatches = false) {
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NOGIL gil;
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MatchVectType res;
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return SubstructMatch(mol, query, res, recursionPossible, useChirality,
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useQueryQueryMatches);
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}
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template <typename T1, typename T2>
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PyObject *GetSubstructMatch(T1 &mol, T2 &query, bool useChirality = false,
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bool useQueryQueryMatches = false) {
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MatchVectType matches;
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{
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NOGIL gil;
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SubstructMatch(mol, query, matches, true, useChirality,
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useQueryQueryMatches);
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}
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return convertMatches(matches);
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}
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template <typename T1, typename T2>
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PyObject *GetSubstructMatches(T1 &mol, T2 &query, bool uniquify = true,
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bool useChirality = false,
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bool useQueryQueryMatches = false,
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unsigned int maxMatches = 1000) {
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std::vector<MatchVectType> matches;
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int matched;
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{
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NOGIL gil;
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matched = SubstructMatch(mol, query, matches, uniquify, true, useChirality,
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useQueryQueryMatches, maxMatches);
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}
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PyObject *res = PyTuple_New(matched);
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for (int idx = 0; idx < matched; idx++) {
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PyTuple_SetItem(res, idx, convertMatches(matches[idx]));
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}
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return res;
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}
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} // end of RDKit namespace
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#endif
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