RDKit
Open-source cheminformatics and machine learning.
MQN.h
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1 //
2 // Copyright (C) 2013 Greg Landrum
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 MQN.h
12 
13  \brief Use MolDescriptors.h in client code.
14 
15 */
16 #include <RDGeneral/export.h>
17 #ifndef __RD_MQN_H__
18 #define __RD_MQN_H__
19 
20 #include <vector>
21 
22 namespace RDKit {
23 class ROMol;
24 namespace Descriptors {
25 const std::string MQNVersion = "1.0.0";
26 
27 //! calculates MQN descriptors
28 /*!
29  Definition from
30  Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification
31  of Organic Molecules by Molecular Quantum Numbers."
32  ChemMedChem 4, 1803–1805 (2009).
33 
34 
35  \param mol the molecule of interest
36  \param force (optional) calculate the values even if they are cached.
37 
38  \return a vector with the MQNs
39 
40 */
41 RDKIT_DESCRIPTORS_EXPORT std::vector<unsigned int> calcMQNs(const ROMol &mol,
42  bool force = false);
43 
44 } // end of namespace Descriptors
45 } // end of namespace RDKit
46 
47 #endif
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:138
RDKit::Descriptors::calcMQNs
RDKIT_DESCRIPTORS_EXPORT std::vector< unsigned int > calcMQNs(const ROMol &mol, bool force=false)
calculates MQN descriptors
RDKit::ROMol
Definition: ROMol.h:171
RDKit::Descriptors::MQNVersion
const std::string MQNVersion
Definition: MQN.h:25
RDKit
Std stuff.
Definition: Atom.h:30
export.h