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 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_
RWMol.h
Defines the editable molecule class RWMol.
RDKit::AtomPDBResidueInfo
Captures atom-level information about peptide residues.
Definition: MonomerInfo.h:51
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:68
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:32
export.h
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition: export.h:153
RDKit
Std stuff.
Definition: Abbreviations.h:18
RDKit::IsBlacklistedPair
RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom)
RDKit::SamePDBResidue
RDKIT_FILEPARSERS_EXPORT bool SamePDBResidue(AtomPDBResidueInfo *p, AtomPDBResidueInfo *q)
RDKit::ConnectTheDots
RDKIT_FILEPARSERS_EXPORT void ConnectTheDots(RWMol *mol, unsigned int flags=0)
RDKit::ctdIGNORE_H_H_CONTACTS
static const unsigned int ctdIGNORE_H_H_CONTACTS
Definition: ProximityBonds.h:16
RDKit::StandardPDBResidueBondOrders
RDKIT_FILEPARSERS_EXPORT void StandardPDBResidueBondOrders(RWMol *mol)