RDKit: ProximityBonds.h Source File

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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);
19 void StandardPDBResidueBondOrders(RWMol *mol);
20 }
21
22 #endif // _RD_PROXIMITYBONDS_H_
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
RDKit::ctdALL_FLAGS
static unsigned int ctdALL_FLAGS
Definition: ProximityBonds.h:16
RDKit::ctdIGNORE_H_H_CONTACTS
static unsigned int ctdIGNORE_H_H_CONTACTS
Definition: ProximityBonds.h:15
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::ConnectTheDots
void ConnectTheDots(RWMol *mol, unsigned int flags=0)
RDKit::StandardPDBResidueBondOrders
void StandardPDBResidueBondOrders(RWMol *mol)
RWMol.h
Defines the editable molecule class RWMol.