RDKit: ProximityBonds.h Source File

| RDKit Open-source cheminformatics and machine learning.

Loading...
Searching...
No Matches
ProximityBonds.h
Go to the documentation of this file.
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
15namespace RDKit {
16 static const unsigned int ctdIGNORE_H_H_CONTACTS = 0x1;
17 static const unsigned int ctdQUICKREMOVE_H_H_CONTACTS = 0x2;
18// static const unsigned int ctdALL_FLAGS = 0xFFFFFFFF;
19class AtomPDBResidueInfo;
20 RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom);
21 RDKIT_FILEPARSERS_EXPORT void ConnectTheDots(RWMol *mol,
22 unsigned int flags = 0);
23 RDKIT_FILEPARSERS_EXPORT void StandardPDBResidueBondOrders(RWMol *mol);
24 RDKIT_FILEPARSERS_EXPORT bool SamePDBResidue(AtomPDBResidueInfo *p,
25 AtomPDBResidueInfo *q);
26} // namespace RDKit
27
28#endif // _RD_PROXIMITYBONDS_H_
RWMol.h
Defines the editable molecule class RWMol.
RDKit::AtomPDBResidueInfo
Captures atom-level information about peptide residues.
Definition MonomerInfo.h:50
RDKit::Atom
The class for representing atoms.
Definition Atom.h:74
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:177
RDKit
Std stuff.
Definition Abbreviations.h:19
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::ctdQUICKREMOVE_H_H_CONTACTS
static const unsigned int ctdQUICKREMOVE_H_H_CONTACTS
Definition ProximityBonds.h:17
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)