ProximityBonds.h

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//
//  Copyright (C) 2013-2017 Greg Landrum and NextMove Software
//
//   @@ 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 _RD_PROXIMITYBONDS_H_
#define _RD_PROXIMITYBONDS_H_
#include <GraphMol/RWMol.h>
 
namespace RDKit {
static const unsigned int ctdIGNORE_H_H_CONTACTS = 0x1;
static const unsigned int ctdQUICKREMOVE_H_H_CONTACTS = 0x2;
// static const unsigned int ctdALL_FLAGS = 0xFFFFFFFF;
class AtomPDBResidueInfo;
RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom);
RDKIT_FILEPARSERS_EXPORT void ConnectTheDots(RWMol *mol,
                                             unsigned int flags = 0);
RDKIT_FILEPARSERS_EXPORT void StandardPDBResidueBondOrders(RWMol *mol);
RDKIT_FILEPARSERS_EXPORT bool SamePDBResidue(AtomPDBResidueInfo *p,
                                             AtomPDBResidueInfo *q);
}  // namespace RDKit
 
#endif  // _RD_PROXIMITYBONDS_H_