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
|
//
// file RDKitSV.H
// David Cosgrove
// AstraZeneca
//
// 20th June 2014
//
// This is the main class for the program RDKitSV, defining the MainWindow.
#ifndef RDKITSV_H
#define RDKITSV_H
#include <QMainWindow>
#include <vector>
#include <GraphMol/ROMol.h>
namespace RDKit {
class MolSupplier;
}
// ****************************************************************************
namespace RDKitSV {
class RDKitSVPanel;
// ****************************************************************************
class RDKitSVMainWindow : public QMainWindow {
Q_OBJECT
public :
RDKitSVMainWindow( int argc , char **argv );
~RDKitSVMainWindow() {}
typedef enum { SMILES , SDF , UNKNOWN } FILE_TYPE;
private :
QAction *file_exit_ , *file_read_mols_ , *file_read_smarts_;
QAction *file_write_left_ , *file_write_right_ , *file_write_smarts_;
QAction *smarts_match_ , *smarts_edit_ , *smarts_new_;
std::vector<RDKit::ROMOL_SPTR> mols_;
RDKitSV::RDKitSVPanel *left_panel_;
RDKitSV::RDKitSVPanel *right_panel_;
// smarts_ pair contains label and SMARTS string
std::vector<std::pair<std::string,std::string> > smarts_;
QString last_dir_;
void build_actions();
void build_file_actions();
void build_smarts_actions();
void build_menubar();
void build_widget();
void parse_args( int argc , char **argv );
FILE_TYPE get_filetype( const std::string &filename , bool &is_compressed );
void read_mols( const std::string &filename );
void read_smarts( const std::string &filename );
void write_mols( RDKitSV::RDKitSVPanel &panel ,
const std::string &filename );
void match_smarts( const std::vector<std::pair<std::string,std::string> > &smts );
std::vector<std::pair<std::string,std::string> > select_smarts( bool multi_select = true );
void update_smarts( const std::string &new_name , const std::string &new_val );
private slots :
void slot_exit();
void slot_read_mols();
void slot_read_smarts();
void slot_match_smarts();
void slot_edit_smarts();
void slot_new_smarts();
void slot_write_left_molecules();
void slot_write_right_molecules();
void slot_write_smarts();
};
} // EO namespace RDKitSVMainWindow
#endif // RDKITSV_H
|
