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60 lines
2.1 KiB
C++
60 lines
2.1 KiB
C++
//
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// Copyright (c) 2017, Guillaume GODIN
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// "Copyright 2013-2016 Tomas Racek (tom@krab1k.net)"
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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#ifndef EEMRDKIT_H_SEPT2017
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#define EEMRDKIT_H_SEPT2017
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#ifdef RDK_BUILD_DESCRIPTORS3D
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namespace RDKit {
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class ROMol;
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namespace Descriptors {
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namespace {
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class EEM_arrays {
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public:
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unsigned int n;
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unsigned int *Atomindex;
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unsigned int *EEMatomtype;
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EEM_arrays() = delete;
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EEM_arrays(const EEM_arrays &) = delete;
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void operator=(const EEM_arrays &) = delete;
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EEM_arrays(const ROMol &mol, unsigned int n);
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~EEM_arrays();
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};
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} // namespace
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const std::string EEMVersion = "1.0.0";
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void RDKIT_DESCRIPTORS_EXPORT EEM(ROMol &mol, std::vector<double> &res,
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int confId);
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} // namespace Descriptors
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} // namespace RDKit
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#endif
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#endif
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