1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
|
//
// 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_
|
