RDKit
Open-source cheminformatics and machine learning.
MQN.h
Go to the documentation of this file.
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//
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// Copyright (C) 2013 Greg Landrum
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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/*! \file MQN.h
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\brief Use MolDescriptors.h in client code.
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*/
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#include <
RDGeneral/export.h
>
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#ifndef __RD_MQN_H__
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#define __RD_MQN_H__
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#include <vector>
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namespace
RDKit
{
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class
ROMol;
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namespace
Descriptors {
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const
std::string
MQNVersion
=
"1.0.0"
;
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//! calculates MQN descriptors
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/*!
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Definition from
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Nguyen, K. T., Blum, L. C., Van Deursen, R. & Reymond, J.-L. "Classification
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of Organic Molecules by Molecular Quantum Numbers."
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ChemMedChem 4, 1803–1805 (2009).
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\param mol the molecule of interest
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\param force (optional) calculate the values even if they are cached.
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\return a vector with the MQNs
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*/
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RDKIT_DESCRIPTORS_EXPORT
std::vector<unsigned int>
calcMQNs
(
const
ROMol
&mol,
bool
force =
false
);
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}
// end of namespace Descriptors
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}
// end of namespace RDKit
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#endif
export.h
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:169
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition:
export.h:138
RDKit
Std stuff.
Definition:
Atom.h:30
RDKit::Descriptors::MQNVersion
const std::string MQNVersion
Definition:
MQN.h:25
GraphMol
Descriptors
MQN.h
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