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