RDKit
Open-source cheminformatics and machine learning.
AtomFeat.h
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//
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// Copyright (C) 2020 Guillaume GODIN
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// @@ All Rights Reserved @@
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//
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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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// 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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//
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// Created by Guillaume Godin 2020
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#include <
RDGeneral/export.h
>
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#ifndef AtomFeatRDKIT_H_MARC2020
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#define AtomFeatRDKIT_H_MARC2020
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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
AtomFeatVersion
=
"1.0.0"
;
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RDKIT_DESCRIPTORS_EXPORT
void
AtomFeatVect
(
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const
ROMol
&, std::vector<double> &res,
int
atomid = 0,
bool
addchiral =
false
);
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}
// namespace Descriptors
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}
// namespace RDKit
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#endif
RDKit::ROMol
Definition:
ROMol.h:171
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition:
export.h:177
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:17
GraphMol
Descriptors
AtomFeat.h
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