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b9a5be5a2d
* Remove accidentally tracked files and unset x flag * Ignore ComicNeue * Unify test tag to `reader` * Trivial destructors * Bump CMAKE_CXX_STANDARD to 14 (#4165)
92 lines
2.2 KiB
C++
92 lines
2.2 KiB
C++
//
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// file RDKitSV.H
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// David Cosgrove
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// AstraZeneca
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//
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// 20th June 2014
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//
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// This is the main class for the program RDKitSV, defining the MainWindow.
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#ifndef RDKITSV_H
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#define RDKITSV_H
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#include <QMainWindow>
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#include <vector>
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#include <GraphMol/ROMol.h>
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namespace RDKit {
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class MolSupplier;
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}
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// ****************************************************************************
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namespace RDKitSV {
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class RDKitSVPanel;
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// ****************************************************************************
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class RDKitSVMainWindow : public QMainWindow {
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Q_OBJECT
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public :
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RDKitSVMainWindow( int argc , char **argv );
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~RDKitSVMainWindow() = default;
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typedef enum { SMILES , SDF , UNKNOWN } FILE_TYPE;
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private :
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QAction *file_exit_ , *file_read_mols_ , *file_read_smarts_;
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QAction *file_write_left_ , *file_write_right_ , *file_write_smarts_;
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QAction *smarts_match_ , *smarts_edit_ , *smarts_new_;
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std::vector<RDKit::ROMOL_SPTR> mols_;
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RDKitSV::RDKitSVPanel *left_panel_;
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RDKitSV::RDKitSVPanel *right_panel_;
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// smarts_ pair contains label and SMARTS string
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std::vector<std::pair<std::string,std::string> > smarts_;
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QString last_dir_;
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void build_actions();
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void build_file_actions();
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void build_smarts_actions();
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void build_menubar();
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void build_widget();
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void parse_args( int argc , char **argv );
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FILE_TYPE get_filetype( const std::string &filename , bool &is_compressed );
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void read_mols( const std::string &filename );
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void read_smarts( const std::string &filename );
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void write_mols( RDKitSV::RDKitSVPanel &panel ,
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const std::string &filename );
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void match_smarts( const std::vector<std::pair<std::string,std::string> > &smts );
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std::vector<std::pair<std::string,std::string> > select_smarts( bool multi_select = true );
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void update_smarts( const std::string &new_name , const std::string &new_val );
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private slots :
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void slot_exit();
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void slot_read_mols();
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void slot_read_smarts();
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void slot_match_smarts();
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void slot_edit_smarts();
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void slot_new_smarts();
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void slot_write_left_molecules();
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void slot_write_right_molecules();
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void slot_write_smarts();
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};
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} // EO namespace RDKitSVMainWindow
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#endif // RDKITSV_H
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