1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
//
// Copyright (C) 2017 Novartis Institutes for BioMedical Research
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#ifndef RGROUP_MATCH_DATA
#define RGROUP_MATCH_DATA
#include "RGroupData.h"
namespace RDKit {
typedef boost::shared_ptr<RGroupData> RData;
typedef std::map<int, RData> R_DECOMP;
//! RGroupMatch is the decomposition for a single molecule
struct RGroupMatch {
size_t core_idx; // index of the matching core
size_t numberMissingUserRGroups;
R_DECOMP rgroups; // rlabel->RGroupData mapping
ROMOL_SPTR matchedCore; // Core with dummy or query atoms and bonds matched
RGroupMatch(size_t core_index, size_t numberMissingUserRGroups,
R_DECOMP input_rgroups, ROMOL_SPTR matchedCore)
: core_idx(core_index),
numberMissingUserRGroups(numberMissingUserRGroups),
rgroups(std::move(input_rgroups)),
matchedCore(std::move(matchedCore)) {}
std::string toString() const {
auto rGroupsString = std::accumulate(
rgroups.cbegin(), rgroups.cend(), std::string(),
[](std::string s, const std::pair<int, RData>& rgroup) {
return std::move(s) + "\n\t(" + std::to_string(rgroup.first) + ':' +
rgroup.second->toString() + ')';
});
std::stringstream ss;
ss << "Match coreIdx " << core_idx << " missing count "
<< numberMissingUserRGroups << " " << rGroupsString;
return ss.str();
}
};
} // namespace RDKit
#endif
|
