Chemical Data Processing Library Python API - Version 1.1.1
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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) | |
Feature CDPL.Pharm.Pharmacophore.addFeature | ( | ) |
Creates a new pharmacophore feature and adds it to the pharmacophore.
None CDPL.Pharm.Pharmacophore.removeFeature | ( | int | idx | ) |
Removes the pharmacophore feature at the specified index.
idx | The index of the feature to remove. |
Base.IndexError | if the number of features is zero or idx is not in the range [0, getNumFeatures() - 1]. |
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.
pharm | The pharmacophore to copy. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
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.
cntnr | The Pharm.FeatureContainer instance providing the features and properties to copy. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
None CDPL.Pharm.Pharmacophore.append | ( | Pharmacophore | pharm | ) |
Extends the current set of pharmacophore features by a copy of the features in the pharmacophore pharm.
pharm | The pharmacophore providing the features to append. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
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.
cntnr | The Pharm.FeatureContainer instance providing the features to append. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
None CDPL.Pharm.Pharmacophore.remove | ( | FeatureContainer | cntnr | ) |
Removes the pharmacophore features referenced by the feature container cntnr from this Pharmacophore
instance.
cntnr | The Pharm.FeatureContainer instance providing the features to remove. |
this != &cntr
. 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.
pharm | The pharmacophore to copy. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
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.
cntnr | The Pharm.FeatureContainer instance providing the features and properties to copy. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
Pharmacophore CDPL.Pharm.Pharmacophore.clone | ( | ) |
Creates a copy of the current pharmacophore state.
Feature CDPL.Pharm.Pharmacophore.getFeature | ( | int | idx | ) |
Returns a reference to the pharmacophore feature at index idx.
idx | The zero-based index of the feature to return. |
Base.IndexError | if the number of featuress is zero or idx is not in the range [0, getNumFeatures() - 1]. |
Reimplemented from CDPL.Pharm.FeatureContainer.
bool CDPL.Pharm.Pharmacophore.containsFeature | ( | Feature | ftr | ) |
int CDPL.Pharm.Pharmacophore.getFeatureIndex | ( | Feature | ftr | ) |
int CDPL.Pharm.Pharmacophore.getNumFeatures | ( | ) |
Returns the number of pharmacophore features.
Reimplemented from CDPL.Pharm.FeatureContainer.
Chem.Entity3D CDPL.Pharm.Pharmacophore.getEntity | ( | int | idx | ) |
int CDPL.Pharm.Pharmacophore.getNumEntities | ( | ) |
Reimplemented from CDPL.Pharm.FeatureContainer.
tuple CDPL.Pharm.Pharmacophore.__getstate__ | ( | ) |
arg1 |
Pharmacophore CDPL.Pharm.Pharmacophore.__iadd__ | ( | Pharmacophore | pharm | ) |
Performs the in-place addition operation self += pharm
.
pharm | Specifies the second addend. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
Pharmacophore CDPL.Pharm.Pharmacophore.__iadd__ | ( | FeatureContainer | cntnr | ) |
Performs the in-place addition operation self += cntnr
.
cntnr | Specifies the second addend. |
Reimplemented in CDPL.Pharm.BasicPharmacophore.
Pharmacophore CDPL.Pharm.Pharmacophore.__isub__ | ( | FeatureContainer | cntnr | ) |
Performs the in-place subtraction operation self -= cntnr
.
cntnr | Specifies the subtrahend. |
None CDPL.Pharm.Pharmacophore.__delitem__ | ( | int | idx | ) |
idx |
bool CDPL.Pharm.Pharmacophore.__delitem__ | ( | Base.LookupKey | key | ) |
bool CDPL.Pharm.Pharmacophore.__contains__ | ( | Feature | ftr | ) |
Returns the result of the membership test operation ftr in self
.
ftr | The value to test for membership. |
Reimplemented from CDPL.Pharm.FeatureContainer.
bool CDPL.Pharm.Pharmacophore.__contains__ | ( | Base.LookupKey | key | ) |
Returns the result of the membership test operation key in self
.
key | The value to test for membership. |
Reimplemented from CDPL.Pharm.FeatureContainer.
Feature CDPL.Pharm.Pharmacophore.__getitem__ | ( | int | idx | ) |
Base.Any CDPL.Pharm.Pharmacophore.__getitem__ | ( | Base.LookupKey | key | ) |
int CDPL.Pharm.Pharmacophore.__len__ | ( | ) |
Reimplemented from CDPL.Pharm.FeatureContainer.
None CDPL.Pharm.Pharmacophore.__setitem__ | ( | Base.LookupKey | key, |
Base.Any | value | ||
) |
key | |
value |
Reimplemented from CDPL.Pharm.FeatureContainer.