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
|
//
// Copyright (C) 2004-2024 Greg Landrum and other RDKit contributors
//
// @@ 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>
#ifndef RD_SMARTSWRITE_H_012020
#define RD_SMARTSWRITE_H_012020
#include <string>
#include <vector>
#include "SmilesWrite.h"
namespace RDKit {
class Atom;
class Bond;
class ROMol;
namespace SmartsWrite {
//! returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(
const Atom *qatom, const SmilesWriteParams ¶ms);
//! returns the SMARTS for an Atom
inline std::string GetAtomSmarts(const Atom *qatom) {
SmilesWriteParams params;
return GetAtomSmarts(qatom, params);
};
//! returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(
const Bond *qbond, const SmilesWriteParams ¶ms, int atomToLeftIdx = -1);
//! returns the SMARTS for a Bond
inline std::string GetBondSmarts(const Bond *qbond, int atomToLeftIdx = -1) {
SmilesWriteParams params;
params.doIsomericSmiles = false;
return GetBondSmarts(qbond, params, atomToLeftIdx);
};
} // namespace SmartsWrite
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(
const ROMol &mol, const SmilesWriteParams ¶ms);
//! returns the SMARTS for a molecule
inline std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts = true,
int rootedAtAtom = -1) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
params.rootedAtAtom = rootedAtAtom;
return MolToSmarts(mol, params);
};
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(
const ROMol &mol, const SmilesWriteParams ¶ms,
const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr);
//! returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(
const ROMol &mol, const SmilesWriteParams ¶ms);
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(
const ROMol &mol, const SmilesWriteParams ¶ms,
const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr);
inline std::string MolFragmentToSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolFragmentToSmarts(mol, params, atomsToUse, bondsToUse);
}
//! returns the CXSMARTS for a molecule
inline std::string MolToCXSmarts(const ROMol &mol,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolToCXSmarts(mol, params);
}
inline std::string MolFragmentToCXSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolFragmentToCXSmarts(mol, params, atomsToUse, bondsToUse);
}
}; // namespace RDKit
#endif
|
