RDKit
Open-source cheminformatics and machine learning.
EnumerateTypes.h
Go to the documentation of this file.
1 //
2 // Copyright (c) 2015, 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 #include <RDGeneral/export.h>
33 #ifndef ENUMERATETYPES_H
34 #define ENUMERATETYPES_H
35 
36 #include <GraphMol/RDKitBase.h>
37 
38 namespace RDKit {
39 namespace EnumerationTypes {
40 //! BBS - Helper typedef for holding buliding blocks for reactions
41 //! holds vectors of reagents for each reactant in a Reaction
42 typedef std::vector<MOL_SPTR_VECT> BBS;
43 
44 //! RGROUPS Helper typedef for indexing into the BBS vector
45 //! - The indices into the BBS molecule list to create a product
46 //! Example
47 //! RGROUPS groups;
48 //! groups.push_back(10);
49 //! groups.push_back(5);
50 //!
51 //! Will create a product from the following building blocks:
52 //! MOL_SPTR_VECT building_blocks;
53 //! building_blocks.push_back( BBS[0][groups[0] );
54 //! building_blocks.push_back( BBS[1][groups[1] );
55 //! rxn.runReactants( building_blocks );
56 typedef std::vector<boost::uint64_t> RGROUPS;
57 } // namespace EnumerationTypes
58 } // namespace RDKit
59 #endif
RDKitBase.h
pulls in the core RDKit functionality
RDKit::EnumerationTypes::BBS
std::vector< MOL_SPTR_VECT > BBS
Definition: EnumerateTypes.h:42
RDKit::EnumerationTypes::RGROUPS
std::vector< boost::uint64_t > RGROUPS
Definition: EnumerateTypes.h:56
RDKit
Std stuff.
Definition: Atom.h:30
export.h