RDKit
Open-source cheminformatics and machine learning.
FunctionalGroupHierarchy.h
Go to the documentation of this file.
1
//
2
// Copyright (c) 2016, Novartis Institutes for BioMedical Research Inc.
3
// All rights reserved.
4
//
5
// Redistribution and use in source and binary forms, with or without
6
// modification, are permitted provided that the following conditions are
7
// met:
8
//
9
// * Redistributions of source code must retain the above copyright
10
// notice, this list of conditions and the following disclaimer.
11
// * Redistributions in binary form must reproduce the above
12
// copyright notice, this list of conditions and the following
13
// disclaimer in the documentation and/or other materials provided
14
// with the distribution.
15
// * Neither the name of Novartis Institutes for BioMedical Research Inc.
16
// nor the names of its contributors may be used to endorse or promote
17
// products derived from this software without specific prior written
18
// permission.
19
//
20
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21
// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22
// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23
// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24
// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26
// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27
// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
28
// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
29
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
30
// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31
//
32
33
#include <
RDGeneral/export.h
>
34
#ifndef RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
35
#define RDKIT_FUNCTIONAL_GROUP_HIERARCHY_H
36
#include "
FilterCatalog.h
"
37
38
namespace
RDKit
{
39
//! Return the functional group hierarchy as a FilterCatalog
40
RDKIT_FILTERCATALOG_EXPORT
const
FilterCatalog &
GetFunctionalGroupHierarchy
();
41
//! Return the flattened functional group hierarchy as a string->ROMOL_SPTR map
42
//! The label is the name of the functional group in the hiearchy
43
//! e.g. Halogen.Bromine.Aliphatic
44
/*
45
/param normalized If set to true, return the flattened hierarchy
46
with lower case labels. [default false]
47
*/
48
RDKIT_FILTERCATALOG_EXPORT
const
std::map<std::string, ROMOL_SPTR>
49
&
GetFlattenedFunctionalGroupHierarchy
(
bool
normalized =
false
);
50
}
// namespace RDKit
51
52
#endif
FilterCatalog.h
RDKit::GetFunctionalGroupHierarchy
const RDKIT_FILTERCATALOG_EXPORT FilterCatalog & GetFunctionalGroupHierarchy()
Return the functional group hierarchy as a FilterCatalog.
RDKit::GetFlattenedFunctionalGroupHierarchy
const RDKIT_FILTERCATALOG_EXPORT std::map< std::string, ROMOL_SPTR > & GetFlattenedFunctionalGroupHierarchy(bool normalized=false)
RDKit
Std stuff.
Definition:
Atom.h:30
RDKIT_FILTERCATALOG_EXPORT
#define RDKIT_FILTERCATALOG_EXPORT
Definition:
export.h:229
export.h
GraphMol
FilterCatalog
FunctionalGroupHierarchy.h
Generated on Fri Jun 12 2020 19:04:45 for RDKit by
1.8.17