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