RDKit: EnumerateTypes.h Source File

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EnumerateTypes.h
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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
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31 //
32 #ifndef ENUMERATETYPES_H
33 #define ENUMERATETYPES_H
34
35 #include <GraphMol/RDKitBase.h>
36
37 namespace RDKit {
38 namespace EnumerationTypes {
39 //! BBS - Helper typedef for holding buliding blocks for reactions
40 //! holds vectors of reagents for each reactant in a Reaction
41 typedef std::vector<MOL_SPTR_VECT> BBS;
42
43 //! RGROUPS Helper typedef for indexing into the BBS vector
44 //! - The indices into the BBS molecule list to create a product
45 //! Example
46 //! RGROUPS groups;
47 //! groups.push_back(10);
48 //! groups.push_back(5);
49 //!
50 //! Will create a product from the following building blocks:
51 //! MOL_SPTR_VECT building_blocks;
52 //! building_blocks.push_back( BBS[0][groups[0] );
53 //! building_blocks.push_back( BBS[1][groups[1] );
54 //! rxn.runReactants( building_blocks );
55 typedef std::vector<boost::uint64_t> RGROUPS;
56 }
57 }
58 #endif
RDKitBase.h
pulls in the core RDKit functionality
RDKit::EnumerationTypes::BBS
std::vector< MOL_SPTR_VECT > BBS
Definition: EnumerateTypes.h:41
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::EnumerationTypes::RGROUPS
std::vector< boost::uint64_t > RGROUPS
Definition: EnumerateTypes.h:55