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 #ifndef _RD_PROXIMITYBONDS_H_
11 #define _RD_PROXIMITYBONDS_H_
12 #include <GraphMol/RWMol.h>
13 
14 namespace RDKit {
15 static unsigned int ctdIGNORE_H_H_CONTACTS = 0x1;
16 static unsigned int ctdALL_FLAGS = 0xFFFFFFFF;
17 
18 void ConnectTheDots(RWMol *mol, unsigned int flags = 0);
20 }
21 
22 #endif // _RD_PROXIMITYBONDS_H_
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
static unsigned int ctdALL_FLAGS
static unsigned int ctdIGNORE_H_H_CONTACTS
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
void ConnectTheDots(RWMol *mol, unsigned int flags=0)
void StandardPDBResidueBondOrders(RWMol *mol)
Defines the editable molecule class RWMol.