RDKit: MQN.h Source File

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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
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit::Descriptors::calcMQNs
std::vector< unsigned int > calcMQNs(const ROMol &mol, bool force=false)
calculates MQN descriptors
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::Descriptors::MQNVersion
const std::string MQNVersion
Definition: MQN.h:24