CDPL.ConfGen.TorsionRuleMatcher Class Reference

Inheritance diagram for CDPL.ConfGen.TorsionRuleMatcher:

Public Member Functions
None	__init__ ()
	Initializes the TorsionRuleMatcher instance.
None	__init__ (TorsionLibrary lib)
	Initializes the TorsionRuleMatcher instance. More...
None	findUniqueMappingsOnly (bool unique)
bool	findUniqueMappingsOnly ()
None	findAllRuleMappings (bool all)
bool	findAllRuleMappings ()
None	stopAtFirstMatchingRule (bool stop)
bool	stopAtFirstMatchingRule ()
None	setTorsionLibrary (TorsionLibrary lib)
TorsionLibrary	getTorsionLibrary ()
int	getNumMatches ()
	Returns the number of stored torsion rule matches found by calls to findMatches(). More...
TorsionRuleMatch	getMatch (int idx)
	Returns a reference to the stored torsion rule match object at index idx. More...
bool	findMatches (Chem.Bond bond, Chem.MolecularGraph molgraph, bool append=False)
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TorsionRuleMatch	__getitem__ (int idx)
int	__len__ ()

Properties
	objectID = property(getObjectID)
	numMatches = property(getNumMatches)
	uniqueMappingsOnly = property(findUniqueMappingsOnly, findUniqueMappingsOnly)
	allRuleMappings = property(findAllRuleMappings, findAllRuleMappings)
	onlyFirstMatchingRule = property(stopAtFirstMatchingRule, stopAtFirstMatchingRule)
	torsionLibrary = property(getTorsionLibrary, setTorsionLibrary)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.TorsionRuleMatcher.__init__

(

TorsionLibrary

lib

)

Initializes the TorsionRuleMatcher instance.

Parameters

lib

Member Function Documentation

findUniqueMappingsOnly() [1/2]

None CDPL.ConfGen.TorsionRuleMatcher.findUniqueMappingsOnly

(

bool

unique

)

Parameters

unique

findUniqueMappingsOnly() [2/2]

bool CDPL.ConfGen.TorsionRuleMatcher.findUniqueMappingsOnly

(

)

Returns

findAllRuleMappings() [1/2]

None CDPL.ConfGen.TorsionRuleMatcher.findAllRuleMappings

(

bool

all

)

Parameters

all

findAllRuleMappings() [2/2]

bool CDPL.ConfGen.TorsionRuleMatcher.findAllRuleMappings

(

)

Returns

stopAtFirstMatchingRule() [1/2]

None CDPL.ConfGen.TorsionRuleMatcher.stopAtFirstMatchingRule

(

bool

stop

)

Parameters

stop

stopAtFirstMatchingRule() [2/2]

bool CDPL.ConfGen.TorsionRuleMatcher.stopAtFirstMatchingRule

(

)

Returns

setTorsionLibrary()

None CDPL.ConfGen.TorsionRuleMatcher.setTorsionLibrary

(

TorsionLibrary

lib

)

Parameters

lib

getTorsionLibrary()

TorsionLibrary CDPL.ConfGen.TorsionRuleMatcher.getTorsionLibrary

(

)

Returns

getNumMatches()

int CDPL.ConfGen.TorsionRuleMatcher.getNumMatches

(

)

Returns the number of stored torsion rule matches found by calls to findMatches().

Returns

The number of stored torsion rule matches.

getMatch()

TorsionRuleMatch CDPL.ConfGen.TorsionRuleMatcher.getMatch

(

int

idx

)

Returns a reference to the stored torsion rule match object at index idx.

Parameters

idx	The zero-based index of the torsion rule match object to return.

Returns

A reference to the torsion rule match object at index idx.

Exceptions

Base.IndexError

if no torsion rule matches are available or idx is not in the range [0, getNumMatches() - 1].

findMatches()

bool CDPL.ConfGen.TorsionRuleMatcher.findMatches	(	Chem.Bond	bond,
		Chem.MolecularGraph	molgraph,
		bool	append = False
	)

Parameters

bond
molgraph
append

Returns

getObjectID()

int CDPL.ConfGen.TorsionRuleMatcher.getObjectID

(

)

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

Different Python TorsionRuleMatcher 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 TorsionRuleMatcher 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.

__getitem__()

TorsionRuleMatch CDPL.ConfGen.TorsionRuleMatcher.__getitem__

(

int

idx

)

Parameters

idx

Returns

__len__()

int CDPL.ConfGen.TorsionRuleMatcher.__len__

(

)

Returns