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e05580e495
instead of using the property map interface. A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors is now gone. This potentially breaks lots of client C++ code.
38 lines
944 B
C++
Executable File
38 lines
944 B
C++
Executable File
//
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// Copyright (C) 2003-2006 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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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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#ifdef USE_VFLIB
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class ARGEdit;
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#endif
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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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typedef boost::shared_ptr<Atom> ATOM_SPTR;
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typedef boost::shared_ptr<Bond> BOND_SPTR;
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bool atomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
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bool chiralAtomCompat(const ATOM_SPTR a1,const ATOM_SPTR a2);
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bool bondCompat(const BOND_SPTR b1,const BOND_SPTR b2);
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double toPrime(const MatchVectType &v);
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void removeDuplicates(std::vector<MatchVectType> &v);
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#ifdef USE_VFLIB
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void MolToVFGraph(const ROMol &mol,ARGEdit *vgEd);
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bool substructVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
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bool substructHeadVisitor(int n, node_id ni1[],node_id ni2[],void *mvp);
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#endif
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}
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#endif
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