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AtomFeat.h
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//
// Copyright (C) 2020 Guillaume GODIN
// @@ All Rights Reserved @@
//
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
// 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.
//
// Created by Guillaume Godin 2020
#include <RDGeneral/export.h>
#ifndef AtomFeatRDKIT_H_MARC2020
#define AtomFeatRDKIT_H_MARC2020
namespace RDKit {
class ROMol;
namespace Descriptors {
const std::string AtomFeatVersion = "1.0.0";
RDKIT_DESCRIPTORS_EXPORT void AtomFeatVect(const ROMol &,
std::vector<double> &res,
int atomid = 0,
bool addchiral = false);
} // namespace Descriptors
} // namespace RDKit
#endif
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:105
RDKit::Descriptors::AtomFeatVect
RDKIT_DESCRIPTORS_EXPORT void AtomFeatVect(const ROMol &, std::vector< double > &res, int atomid=0, bool addchiral=false)
RDKit::Descriptors::AtomFeatVersion
const std::string AtomFeatVersion
Definition AtomFeat.h:31
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372