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
|
//
// Copyright (C) 2006 Greg Landrum
//
#include <RDGeneral/export.h>
#ifndef _RD_MOLCATALOGENTRY_H_
#define _RD_MOLCATALOGENTRY_H_
#include <RDGeneral/Dict.h>
#include <Catalogs/CatalogEntry.h>
#include <fstream>
#include <string>
namespace RDKit {
class ROMol;
//! This class is used to store ROMol objects in a MolCatalog
class RDKIT_MOLCATALOG_EXPORT MolCatalogEntry : public RDCatalog::CatalogEntry {
public:
MolCatalogEntry() : dp_mol(0), d_descrip("") {
dp_props = new Dict();
setBitId(-1);
}
//! copy constructor
MolCatalogEntry(const MolCatalogEntry &other);
//! create an entry to hold the provided ROMol
/*!
The MolCatalogEntry takes ownership of the pointer
*/
MolCatalogEntry(const ROMol *omol);
//! construct from a pickle
MolCatalogEntry(const std::string &pickle) { this->initFromString(pickle); }
~MolCatalogEntry();
std::string getDescription() const { return d_descrip; }
void setDescription(std::string val) { d_descrip = val; }
unsigned int getOrder() const { return d_order; };
void setOrder(unsigned int order) { d_order = order; };
const ROMol *getMol() const { return dp_mol; };
//! hold the provided ROMol
/*!
The MolCatalogEntry takes ownership of the pointer.
If the MolCatalogEntry already has a molecule, this one will be deleted.
*/
void setMol(const ROMol *molPtr);
//! set a named property
template <typename T>
void setProp(const char *key, T &val) const {
dp_props->setVal(key, val);
}
//! \overload
template <typename T>
void setProp(const std::string &key, T &val) const {
setProp(key.c_str(), val);
}
//! get the value of a named property
template <typename T>
void getProp(const char *key, T &res) const {
dp_props->getVal(key, res);
}
//! \overload
template <typename T>
void getProp(const std::string &key, T &res) const {
getProp(key.c_str(), res);
}
//! returns true if such a property exists
bool hasProp(const char *key) const {
if (!dp_props) return false;
return dp_props->hasVal(key);
}
//! \overload
bool hasProp(const std::string &key) const { return hasProp(key.c_str()); }
//! clears a named property
void clearProp(const char *key) const { dp_props->clearVal(key); }
//! \overload
void clearProp(const std::string &key) const { clearProp(key.c_str()); }
//! serializes this entry to the stream
void toStream(std::ostream &ss) const;
//! returns a serialized (pickled) form of the entry
std::string Serialize() const;
//! initialize from a stream containing a pickle
void initFromStream(std::istream &ss);
//! initialize from a string containing a pickle
void initFromString(const std::string &text);
private:
const ROMol *dp_mol;
Dict *dp_props;
unsigned int d_order;
std::string d_descrip;
};
}
#endif
|
