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48 lines
1.1 KiB
C++
48 lines
1.1 KiB
C++
//
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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,
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bool force = false);
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} // end of namespace Descriptors
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} // end of namespace RDKit
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#endif
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