RDKit: AtomFeat.h Source File

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AtomFeat.h
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1//
2// Copyright (C) 2020 Guillaume GODIN
3// @@ All Rights Reserved @@
4//
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
11// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
12// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
13// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
14// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
15// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
16// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
17// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
18// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
19// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
20// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
21//
22// Created by Guillaume Godin 2020
23
24#include <RDGeneral/export.h>
25#ifndef AtomFeatRDKIT_H_MARC2020
26#define AtomFeatRDKIT_H_MARC2020
27
28namespace RDKit {
29class ROMol;
30 namespace Descriptors {
31 const std::string AtomFeatVersion = "1.0.0";
32
33 RDKIT_DESCRIPTORS_EXPORT void AtomFeatVect(const ROMol &,
34 std::vector<double> &res,
35 int atomid = 0,
36 bool addchiral = false);
37} // namespace Descriptors
38} // namespace RDKit
39#endif
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113
RDKit::Descriptors
Definition AtomFeat.h:30
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