RDKit
Open-source cheminformatics and machine learning.
RGroupMatch.h
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1 //
2 // Copyright (C) 2017 Novartis Institutes for BioMedical Research
3 //
4 // @@ All Rights Reserved @@
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 #ifndef RGROUP_MATCH_DATA
11 #define RGROUP_MATCH_DATA
12 #include "RGroupData.h"
13 
14 namespace RDKit {
15 typedef boost::shared_ptr<RGroupData> RData;
16 typedef std::map<int, RData> R_DECOMP;
17 
18 //! RGroupMatch is the decomposition for a single molecule
19 struct RGroupMatch {
20  size_t core_idx; // index of the matching core
21  R_DECOMP rgroups; // rlabel->RGroupData mapping
22 
23  RGroupMatch(size_t core_index, R_DECOMP input_rgroups)
24  : core_idx(core_index), rgroups(std::move(input_rgroups)) {}
25 };
26 
27 }
28 #endif
Std stuff.
Definition: Abbreviations.h:17
boost::shared_ptr< RGroupData > RData
Definition: RGroupMatch.h:15
std::map< int, RData > R_DECOMP
Definition: RGroupMatch.h:16
RGroupMatch is the decomposition for a single molecule.
Definition: RGroupMatch.h:19
RGroupMatch(size_t core_index, R_DECOMP input_rgroups)
Definition: RGroupMatch.h:23