#include <compound_lib.hh>

Inherits CompoundLibBase.

Public Member Functions
	~CompoundLib ()

virtual CompoundPtr	FindCompound (const String &id, Compound::Dialect dialect) const

virtual CompoundPtrList	FindCompounds (const String &query, const String &by, Compound::Dialect dialect) const

void	AddCompound (const CompoundPtr &compound)

CompoundLibPtr	Copy (const String &filename) const

void	ClearCache ()

Date	GetCreationDate (void)

String	GetOSTVersionUsed (void)

void	SetChemLibInfo (void)

Public Member Functions inherited from CompoundLibBase
virtual	~CompoundLibBase ()

bool	IsResidueComplete (const ost::mol::ResidueHandle &res, bool check_hydrogens, Compound::Dialect) const

Static Public Member Functions
static CompoundLibPtr	Load (const String &database, bool readonly=true)

static CompoundLibPtr	Create (const String &database)

Detailed Description

Definition at line 37 of file compound_lib.hh.

Constructor & Destructor Documentation

◆ ~CompoundLib()

~CompoundLib ( )

Member Function Documentation

◆ AddCompound()

void AddCompound ( const CompoundPtr & compound )

◆ ClearCache()

void ClearCache ( )

◆ Copy()

CompoundLibPtr Copy ( const String & filename ) const

◆ Create()

static CompoundLibPtr Create ( const String & database )

static

◆ FindCompound()

virtual CompoundPtr FindCompound	(	const String &	id,
		Compound::Dialect	dialect
	)		const

virtual

Implements CompoundLibBase.

◆ FindCompounds()

virtual CompoundPtrList FindCompounds	(	const String &	query,
		const String &	by,
		Compound::Dialect	dialect
	)		const

virtual

◆ GetCreationDate()

Date GetCreationDate ( void )

◆ GetOSTVersionUsed()

String GetOSTVersionUsed ( void )

◆ Load()

static CompoundLibPtr Load	(	const String &	database,
		bool	readonly = `true`
	)