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 #ifndef __RD_MQN_H__
17 #define __RD_MQN_H__
18 
19 #include <vector>
20 
21 namespace RDKit {
22 class ROMol;
23 namespace Descriptors {
24 const std::string MQNVersion = "1.0.0";
25 
26 //! calculates MQN descriptors
27 /*!
28  Definition from
29  Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification
30  of Organic Molecules by Molecular Quantum Numbers."
31  ChemMedChem 4, 1803–1805 (2009).
32 
33 
34  \param mol the molecule of interest
35  \param force (optional) calculate the values even if they are cached.
36 
37  \return a vector with the MQNs
38 
39 */
40 std::vector<unsigned int> calcMQNs(const ROMol &mol, bool force = false);
41 
42 } // end of namespace Descriptors
43 } // end of namespace RDKit
44 
45 #endif
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
std::vector< unsigned int > calcMQNs(const ROMol &mol, bool force=false)
calculates MQN descriptors
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
const std::string MQNVersion
Definition: MQN.h:24