RDKit
Open-source cheminformatics and machine learning.
ProximityBonds.h
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1 //
2 // Copyright (C) 2013-2017 Greg Landrum and NextMove Software
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef _RD_PROXIMITYBONDS_H_
12 #define _RD_PROXIMITYBONDS_H_
13 #include <GraphMol/RWMol.h>
14 
15 namespace RDKit {
16 static const unsigned int ctdIGNORE_H_H_CONTACTS = 0x1;
17 // static const unsigned int ctdALL_FLAGS = 0xFFFFFFFF;
18 class AtomPDBResidueInfo;
19 RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom);
21  unsigned int flags = 0);
25 } // namespace RDKit
26 
27 #endif // _RD_PROXIMITYBONDS_H_
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition: export.h:216
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:31
RDKit::IsBlacklistedPair
RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom)
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:69
RDKit::ctdIGNORE_H_H_CONTACTS
static const unsigned int ctdIGNORE_H_H_CONTACTS
Definition: ProximityBonds.h:16
RDKit::ConnectTheDots
RDKIT_FILEPARSERS_EXPORT void ConnectTheDots(RWMol *mol, unsigned int flags=0)
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::AtomPDBResidueInfo
Captures atom-level information about peptide residues.
Definition: MonomerInfo.h:50
RDKit::StandardPDBResidueBondOrders
RDKIT_FILEPARSERS_EXPORT void StandardPDBResidueBondOrders(RWMol *mol)
RWMol.h
Defines the editable molecule class RWMol.
RDKit::SamePDBResidue
RDKIT_FILEPARSERS_EXPORT bool SamePDBResidue(AtomPDBResidueInfo *p, AtomPDBResidueInfo *q)
export.h