CDPL.Pharm.ScreeningDBAccessor Class Reference

A class for accessing the data stored in pharmacophore screening databases. More...

Inheritance diagram for CDPL.Pharm.ScreeningDBAccessor:

Public Member Functions
None	__init__ ()
	Initializes the ScreeningDBAccessor instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	open (str name)
None	close ()
str	getDatabaseName ()
int	getNumMolecules ()
int	getNumPharmacophores ()
int	getNumPharmacophores (int mol_idx)
None	getMolecule (int mol_idx, Chem.Molecule mol, bool overwrite=True)
None	getPharmacophore (int pharm_idx, Pharmacophore pharm, bool overwrite=True)
None	getPharmacophore (int mol_idx, int mol_conf_idx, Pharmacophore pharm, bool overwrite=True)
int	getMoleculeIndex (int pharm_idx)
int	getConformationIndex (int pharm_idx)
FeatureTypeHistogram	getFeatureCounts (int pharm_idx)
FeatureTypeHistogram	getFeatureCounts (int mol_idx, int mol_conf_idx)

Properties
	objectID = property(getObjectID)
	databaseName = property(getDatabaseName)
	numMolecules = property(getNumMolecules)
	numPharmacophores = property(getNumPharmacophores)

Detailed Description

A class for accessing the data stored in pharmacophore screening databases.

Member Function Documentation

getObjectID()

int CDPL.Pharm.ScreeningDBAccessor.getObjectID

(

)

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ScreeningDBAccessor instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ScreeningDBAccessor instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns

The numeric ID of the internally referenced C++ class instance.

open()

None CDPL.Pharm.ScreeningDBAccessor.open

(

str

name

)

Parameters

name

getDatabaseName()

str CDPL.Pharm.ScreeningDBAccessor.getDatabaseName

(

)

Returns

getNumMolecules()

int CDPL.Pharm.ScreeningDBAccessor.getNumMolecules

(

)

Returns

getNumPharmacophores() [1/2]

int CDPL.Pharm.ScreeningDBAccessor.getNumPharmacophores

(

)

Returns

getNumPharmacophores() [2/2]

int CDPL.Pharm.ScreeningDBAccessor.getNumPharmacophores

(

int

mol_idx

)

Parameters

mol_idx

Returns

getMolecule()

None CDPL.Pharm.ScreeningDBAccessor.getMolecule	(	int	mol_idx,
		Chem.Molecule	mol,
		bool	overwrite = True
	)

Parameters

mol_idx
mol
overwrite

getPharmacophore() [1/2]

None CDPL.Pharm.ScreeningDBAccessor.getPharmacophore	(	int	pharm_idx,
		Pharmacophore	pharm,
		bool	overwrite = True
	)

Parameters

pharm_idx
pharm
overwrite

getPharmacophore() [2/2]

None CDPL.Pharm.ScreeningDBAccessor.getPharmacophore	(	int	mol_idx,
		int	mol_conf_idx,
		Pharmacophore	pharm,
		bool	overwrite = True
	)

Parameters

mol_idx
mol_conf_idx
pharm
overwrite

getMoleculeIndex()

int CDPL.Pharm.ScreeningDBAccessor.getMoleculeIndex

(

int

pharm_idx

)

Parameters

pharm_idx

Returns

getConformationIndex()

int CDPL.Pharm.ScreeningDBAccessor.getConformationIndex

(

int

pharm_idx

)

Parameters

pharm_idx

Returns

getFeatureCounts() [1/2]

FeatureTypeHistogram CDPL.Pharm.ScreeningDBAccessor.getFeatureCounts

(

int

pharm_idx

)

Parameters

pharm_idx

Returns

getFeatureCounts() [2/2]

FeatureTypeHistogram CDPL.Pharm.ScreeningDBAccessor.getFeatureCounts	(	int	mol_idx,
		int	mol_conf_idx
	)

Parameters

mol_idx
mol_conf_idx

Returns