Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.Pharm.Pharmacophore Class Reference

Pharmacophore. More...

+ Inheritance diagram for CDPL.Pharm.Pharmacophore:

Public Member Functions

None __init__ ()
 Initializes the Pharmacophore instance.
 
None clear ()
 Removes all features and clears all properties of the pharmacophore.
 
Feature addFeature ()
 Creates a new pharmacophore feature and adds it to the pharmacophore. More...
 
None removeFeature (int idx)
 Removes the pharmacophore feature at the specified index. More...
 
None copy (Pharmacophore pharm)
 Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the pharmacophore pharm. More...
 
None copy (FeatureContainer cntnr)
 Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the feature container cntnr. More...
 
None append (Pharmacophore pharm)
 Extends the current set of pharmacophore features by a copy of the features in the pharmacophore pharm. More...
 
None append (FeatureContainer cntnr)
 Extends the current set of pharmacophore features by a copy of the features in the feature container cntnr. More...
 
None remove (FeatureContainer cntnr)
 Removes the pharmacophore features referenced by the feature container cntnr from this Pharmacophore instance. More...
 
Pharmacophore assign (Pharmacophore pharm)
 Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the pharmacophore pharm. More...
 
Pharmacophore assign (FeatureContainer cntnr)
 Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the feature container cntnr. More...
 
Pharmacophore clone ()
 Creates a copy of the current pharmacophore state. More...
 
Feature getFeature (int idx)
 Returns a reference to the pharmacophore feature at index idx. More...
 
bool containsFeature (Feature ftr)
 
int getFeatureIndex (Feature ftr)
 
int getNumFeatures ()
 Returns the number of pharmacophore features. More...
 
Chem.Entity3D getEntity (int idx)
 
int getNumEntities ()
 
tuple __getstate__ ()
 
Pharmacophore __iadd__ (Pharmacophore pharm)
 Performs the in-place addition operation self += pharm. More...
 
Pharmacophore __iadd__ (FeatureContainer cntnr)
 Performs the in-place addition operation self += cntnr. More...
 
Pharmacophore __isub__ (FeatureContainer cntnr)
 Performs the in-place subtraction operation self -= cntnr. More...
 
None __delitem__ (int idx)
 
bool __delitem__ (Base.LookupKey key)
 
bool __contains__ (Feature ftr)
 Returns the result of the membership test operation ftr in self. More...
 
bool __contains__ (Base.LookupKey key)
 Returns the result of the membership test operation key in self. More...
 
Feature __getitem__ (int idx)
 
Base.Any __getitem__ (Base.LookupKey key)
 
int __len__ ()
 
None __setitem__ (Base.LookupKey key, Base.Any value)
 
- Public Member Functions inherited from CDPL.Chem.Entity3DContainer
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
- Public Member Functions inherited from CDPL.Base.PropertyContainer
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
int getNumProperties ()
 Returns the number of property entries. More...
 
Any getPropertyOrDefault (LookupKey key, Any def_value)
 
list getPropertyKeys ()
 
list getPropertyValues ()
 
list getProperties ()
 Returns a reference to itself. More...
 
None setProperty (LookupKey key, Any value)
 
bool removeProperty (LookupKey key)
 Clears the value of the property specified by key. More...
 
Any getProperty (LookupKey key, bool throw_=False)
 Returns the value of the property specified by key. More...
 
bool isPropertySet (LookupKey key)
 Tells whether or not a value has been assigned to the property specified by key. More...
 
None clearProperties ()
 Clears all property values.
 
None addProperties (PropertyContainer cntnr)
 Adds the property value entries in the PropertyContainer instance cntnr. More...
 
None copyProperties (PropertyContainer cntnr)
 Replaces the current set of properties by a copy of the entries in cntnr. More...
 
None swap (PropertyContainer cntnr)
 Exchanges the properties of this container with the properties of the container cntnr. More...
 
Any __getitem__ (LookupKey key)
 
bool __contains__ (LookupKey key)
 Returns the result of the membership test operation key in self. More...
 
None __setitem__ (LookupKey key, Any value)
 
bool __delitem__ (LookupKey key)
 

Additional Inherited Members

- Properties inherited from CDPL.Pharm.FeatureContainer
 numFeatures = property(getNumFeatures)
 
- Properties inherited from CDPL.Chem.Entity3DContainer
 objectID = property(getObjectID)
 
 numEntities = property(getNumEntities)
 
- Properties inherited from CDPL.Base.PropertyContainer
 objectID = property(getObjectID)
 
 propertyKeys = property(getPropertyKeys)
 
 propertyValues = property(getPropertyValues)
 
 properties = property(getProperties)
 
 numProperties = property(getNumProperties)
 

Detailed Description

Pharmacophore.

Member Function Documentation

◆ addFeature()

Feature CDPL.Pharm.Pharmacophore.addFeature ( )

Creates a new pharmacophore feature and adds it to the pharmacophore.

Returns
A reference to the newly created features.

◆ removeFeature()

None CDPL.Pharm.Pharmacophore.removeFeature ( int  idx)

Removes the pharmacophore feature at the specified index.

Parameters
idxThe index of the feature to remove.
Exceptions
Base.IndexErrorif the number of features is zero or idx is not in the range [0, getNumFeatures() - 1].

◆ copy() [1/2]

None CDPL.Pharm.Pharmacophore.copy ( Pharmacophore  pharm)

Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the pharmacophore pharm.

Parameters
pharmThe pharmacophore to copy.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ copy() [2/2]

None CDPL.Pharm.Pharmacophore.copy ( FeatureContainer  cntnr)

Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the feature container cntnr.

Parameters
cntnrThe Pharm.FeatureContainer instance providing the features and properties to copy.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ append() [1/2]

None CDPL.Pharm.Pharmacophore.append ( Pharmacophore  pharm)

Extends the current set of pharmacophore features by a copy of the features in the pharmacophore pharm.

Parameters
pharmThe pharmacophore providing the features to append.
Note
Does not affect any properties.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ append() [2/2]

None CDPL.Pharm.Pharmacophore.append ( FeatureContainer  cntnr)

Extends the current set of pharmacophore features by a copy of the features in the feature container cntnr.

Parameters
cntnrThe Pharm.FeatureContainer instance providing the features to append.
Note
Does not affect any properties.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ remove()

None CDPL.Pharm.Pharmacophore.remove ( FeatureContainer  cntnr)

Removes the pharmacophore features referenced by the feature container cntnr from this Pharmacophore instance.

Parameters
cntnrThe Pharm.FeatureContainer instance providing the features to remove.
Note
Does not affect any properties if this != &cntr.

◆ assign() [1/2]

Pharmacophore CDPL.Pharm.Pharmacophore.assign ( Pharmacophore  pharm)

Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the pharmacophore pharm.

Internally calls copy() to perform the actual work.

Parameters
pharmThe pharmacophore to copy.
Returns
self

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ assign() [2/2]

Pharmacophore CDPL.Pharm.Pharmacophore.assign ( FeatureContainer  cntnr)

Replaces the current set of pharmacophore features and properties by a copy of the features and properties of the feature container cntnr.

Internally calls copy() to perform the actual work.

Parameters
cntnrThe Pharm.FeatureContainer instance providing the features and properties to copy.
Returns
self

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ clone()

Pharmacophore CDPL.Pharm.Pharmacophore.clone ( )

Creates a copy of the current pharmacophore state.

Returns
A smart reference to the copy of the pharmacophore.

◆ getFeature()

Feature CDPL.Pharm.Pharmacophore.getFeature ( int  idx)

Returns a reference to the pharmacophore feature at index idx.

Parameters
idxThe zero-based index of the feature to return.
Returns
A reference to the feature at the specified index.
Exceptions
Base.IndexErrorif the number of featuress is zero or idx is not in the range [0, getNumFeatures() - 1].

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ containsFeature()

bool CDPL.Pharm.Pharmacophore.containsFeature ( Feature  ftr)
Parameters
ftr
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ getFeatureIndex()

int CDPL.Pharm.Pharmacophore.getFeatureIndex ( Feature  ftr)
Parameters
ftr
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ getNumFeatures()

int CDPL.Pharm.Pharmacophore.getNumFeatures ( )

Returns the number of pharmacophore features.

Returns
The number of features.

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ getEntity()

Chem.Entity3D CDPL.Pharm.Pharmacophore.getEntity ( int  idx)
Parameters
idx
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ getNumEntities()

int CDPL.Pharm.Pharmacophore.getNumEntities ( )
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __getstate__()

tuple CDPL.Pharm.Pharmacophore.__getstate__ ( )
Parameters
arg1
Returns

◆ __iadd__() [1/2]

Pharmacophore CDPL.Pharm.Pharmacophore.__iadd__ ( Pharmacophore  pharm)

Performs the in-place addition operation self += pharm.

Parameters
pharmSpecifies the second addend.
Returns
The updated Pharmacophore instance self.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ __iadd__() [2/2]

Pharmacophore CDPL.Pharm.Pharmacophore.__iadd__ ( FeatureContainer  cntnr)

Performs the in-place addition operation self += cntnr.

Parameters
cntnrSpecifies the second addend.
Returns
The updated Pharmacophore instance self.

Reimplemented in CDPL.Pharm.BasicPharmacophore.

◆ __isub__()

Pharmacophore CDPL.Pharm.Pharmacophore.__isub__ ( FeatureContainer  cntnr)

Performs the in-place subtraction operation self -= cntnr.

Parameters
cntnrSpecifies the subtrahend.
Returns
The updated Pharmacophore instance self.

◆ __delitem__() [1/2]

None CDPL.Pharm.Pharmacophore.__delitem__ ( int  idx)
Parameters
idx

◆ __delitem__() [2/2]

bool CDPL.Pharm.Pharmacophore.__delitem__ ( Base.LookupKey  key)
Parameters
key
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __contains__() [1/2]

bool CDPL.Pharm.Pharmacophore.__contains__ ( Feature  ftr)

Returns the result of the membership test operation ftr in self.

Parameters
ftrThe value to test for membership.
Returns
The result of the membership test operation.

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __contains__() [2/2]

bool CDPL.Pharm.Pharmacophore.__contains__ ( Base.LookupKey  key)

Returns the result of the membership test operation key in self.

Parameters
keyThe value to test for membership.
Returns
The result of the membership test operation.

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __getitem__() [1/2]

Feature CDPL.Pharm.Pharmacophore.__getitem__ ( int  idx)
Parameters
idx
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __getitem__() [2/2]

Base.Any CDPL.Pharm.Pharmacophore.__getitem__ ( Base.LookupKey  key)
Parameters
key
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __len__()

int CDPL.Pharm.Pharmacophore.__len__ ( )
Returns

Reimplemented from CDPL.Pharm.FeatureContainer.

◆ __setitem__()

None CDPL.Pharm.Pharmacophore.__setitem__ ( Base.LookupKey  key,
Base.Any  value 
)
Parameters
key
value

Reimplemented from CDPL.Pharm.FeatureContainer.