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https://github.com/rdkit/rdkit.git
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ba12d98ad0
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers * Actually delete atoms and bonds... * RWMol::clear now calls destroy to handle atom/bond deletion * Changes broken Atom lookup for windows/gcc * Adds tests for running with valgrind * Adds test designed for valgrind and molecule deletions * Removes RNG, actually tests bond deletions * update swig wrappers * deal with most recent changes on the main branch
31 lines
859 B
C++
31 lines
859 B
C++
//
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// Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
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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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#ifndef _RD_SUBSTRUCT_UTILS_H_
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#define _RD_SUBSTRUCT_UTILS_H_
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#include "SubstructMatch.h"
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#include <boost/smart_ptr.hpp>
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namespace RDKit {
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class ROMol;
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class Atom;
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class Bond;
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double toPrime(const MatchVectType &v);
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void removeDuplicates(std::vector<MatchVectType> &v, unsigned int nAtoms);
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bool atomCompat(const Atom* a1, const Atom* a2,
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bool useQueryQueryMatches = false);
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bool chiralAtomCompat(const Atom* a1, const Atom* a2);
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bool bondCompat(const Bond* b1, const Bond* b2,
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bool useQueryQueryMatches = false);
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}
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#endif
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