1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
//
// Copyright (C) 2013 Greg Landrum
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
/*! \file MQN.h
\brief Use MolDescriptors.h in client code.
*/
#include <RDGeneral/export.h>
#ifndef __RD_MQN_H__
#define __RD_MQN_H__
#include <vector>
namespace RDKit {
class ROMol;
namespace Descriptors {
const std::string MQNVersion = "1.0.0";
//! calculates MQN descriptors
/*!
Definition from
Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification
of Organic Molecules by Molecular Quantum Numbers."
ChemMedChem 4, 1803–1805 (2009).
\param mol the molecule of interest
\param force (optional) calculate the values even if they are cached.
\return a vector with the MQNs
*/
RDKIT_DESCRIPTORS_EXPORT std::vector<unsigned int> calcMQNs(const ROMol &mol,
bool force = false);
} // end of namespace Descriptors
} // end of namespace RDKit
#endif
|
