RDKit
Open-source cheminformatics and machine learning.
RDKitBase.h
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1 //
2 // Copyright (C) 2002-2008 Greg Landrum and Rational Discovery LLC
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 
11 /*! \file RDKitBase.h
12 
13  \brief pulls in the core \c RDKit functionality
14 
15 */
16 
17 #ifndef _RDKIT_BASE_H
18 #define _RDKIT_BASE_H
19 
20 #include <RDGeneral/Invariant.h>
21 
22 #include <GraphMol/Atom.h>
23 #include <GraphMol/Bond.h>
24 #include <GraphMol/Conformer.h>
25 #include <GraphMol/GraphMol.h>
26 #include <GraphMol/MolOps.h>
27 #include <GraphMol/RingInfo.h>
28 #include <GraphMol/AtomIterators.h>
29 #include <GraphMol/BondIterators.h>
30 #include <GraphMol/PeriodicTable.h>
32 
33 #endif
various tools for iterating over a molecule&#39;s Bonds
various tools for iterating over a molecule&#39;s Atoms.
pulls in RWMol and ROMol
Defines the Atom class and associated typedefs.