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#include <RDGeneral/export.h>
17#ifndef __RD_MQN_H__
18#define __RD_MQN_H__
19
20#include <vector>
21
22namespace RDKit {
23class ROMol;
24namespace 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::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
RDKit::Descriptors::MQNVersion
const std::string MQNVersion
Definition MQN.h:25
RDKit::Descriptors::calcMQNs
RDKIT_DESCRIPTORS_EXPORT std::vector< unsigned int > calcMQNs(const ROMol &mol, bool force=false)
calculates MQN descriptors
RDKit
Std stuff.
Definition Abbreviations.h:19