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
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
|
//
// Copyright (C) 2002-2018 Greg Landrum and T5 Informatics GmbH
//
// @@ 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.
//
#include <RDGeneral/export.h>
#pragma once
#include <GraphMol/SubstanceGroup.h>
#include <sstream>
namespace RDKit {
namespace SGroupParsing {
typedef std::map<int, SubstanceGroup> IDX_TO_SGROUP_MAP;
typedef std::map<int, STR_VECT> IDX_TO_STR_VECT_MAP;
/* ------------------ V2000 Utils ------------------ */
unsigned int ParseSGroupIntField(const std::string &text, unsigned int line,
unsigned int &pos,
bool isFieldCounter = false);
double ParseSGroupDoubleField(const std::string &text, unsigned int line,
unsigned int &pos);
void ParseSGroupV2000STYLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000VectorDataLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SDILine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SSTLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SMTLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SLBLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SCNLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SDSLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SBVLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SDTLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SDDLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SCDSEDLine(IDX_TO_SGROUP_MAP &sGroupMap,
IDX_TO_STR_VECT_MAP &dataFieldsMap, RWMol *mol,
const std::string &text, unsigned int line,
bool strictParsing, unsigned int &counter,
unsigned int &lastDataSGroup,
std::ostringstream ¤tDataField);
void ParseSGroupV2000SPLLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SNCLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SAPLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SCLLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
void ParseSGroupV2000SBTLine(IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol,
const std::string &text, unsigned int line);
/* ------------------ V3000 Utils ------------------ */
template <class T>
std::vector<T> ParseV3000Array(std::stringstream &stream);
#if defined(WIN32) && defined(RDKIT_DYN_LINK)
template RDKIT_FILEPARSERS_EXPORT std::vector<int> ParseV3000Array(
std::stringstream &);
template RDKIT_FILEPARSERS_EXPORT std::vector<unsigned int> ParseV3000Array(
std::stringstream &);
#endif
template <class T>
std::vector<T> ParseV3000Array(const std::string &s) {
std::stringstream stream(s);
return ParseV3000Array<T>(stream);
}
void ParseV3000CStateLabel(unsigned int line, const std::string &type,
SubstanceGroup *sgroup, std::stringstream &stream);
void ParseV3000SAPLabel(RWMol *mol, SubstanceGroup *sgroup,
std::stringstream &stream);
std::string ParseV3000StringPropLabel(std::stringstream &stream);
void ParseV3000SGroupsBlock(std::istream *inStream, unsigned int &line,
unsigned int nSgroups, RWMol *mol,
bool &strictParsing);
} // namespace SGroupParsing
} // namespace RDKit
|
