Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.ForceField.MMFF94AromaticSSSRSubset Class Reference

Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according to MMFF94 conventions. More...

+ Inheritance diagram for CDPL.ForceField.MMFF94AromaticSSSRSubset:

Public Member Functions

None __init__ ()
 Constructs an empty MMFF94AromaticSSSRSubset instance.
 
None __init__ (Chem.MolecularGraph molgraph)
 Construct a MMFF94AromaticSSSRSubset instance that contains all aromatic rings of the SSSR of the molecular graph molgraph. More...
 
None extract (Chem.MolecularGraph molgraph)
 Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph. More...
 
None extract (Chem.MolecularGraph molgraph, Chem.FragmentList sssr)
 Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph. More...
 
- Public Member Functions inherited from CDPL.Chem.FragmentList
None __init__ (FragmentList list)
 Initializes a copy of the FragmentList instance list. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
int getSize ()
 Returns the number of elements stored in the array. More...
 
bool isEmpty ()
 Tells whether the array is empty (getSize() == 0). More...
 
None resize (int num_elem, Fragment value)
 Inserts or erases elements at the end so that the size becomes num_elem. More...
 
None reserve (int num_elem)
 Preallocates memory for (at least) num_elem elements. More...
 
int getCapacity ()
 Returns the number of elements for which memory has been allocated. More...
 
None clear ()
 Erases all elements.
 
FragmentList assign (FragmentList array)
 Replaces the current state of self with a copy of the state of the FragmentList instance array. More...
 
None assign (int num_elem, Fragment value)
 This function fills the array with num_elem copies of the given value. More...
 
None addElement (Fragment value)
 Inserts a new element at the end of the array. More...
 
None addElements (FragmentList values)
 
None insertElement (int idx, Fragment value)
 Inserts a new element before the location specified by the index idx. More...
 
None insertElements (int idx, int num_elem, Fragment value)
 Inserts num_elem copies of value before the location specified by the index idx. More...
 
None insertElements (int index, FragmentList values)
 
None popLastElement ()
 Removes the last element of the array. More...
 
None removeElement (int idx)
 Removes the element at the position specified by the index idx. More...
 
None removeElements (int begin_idx, int end_idx)
 
Fragment getFirstElement ()
 Returns a reference to the first element of the array. More...
 
Fragment getLastElement ()
 Returns a reference to the last element of the array. More...
 
Fragment getElement (int idx)
 Returns a reference to the element at index idx. More...
 
None setElement (int idx, Fragment value)
 Assigns a new value to the element specified by the index idx. More...
 
None __delitem__ (int idx)
 
Fragment __getitem__ (int idx)
 
int __len__ ()
 
None __setitem__ (int index, Fragment value)
 
bool __eq__ (object list)
 Returns the result of the comparison operation self == list. More...
 
bool __ne__ (object list)
 Returns the result of the comparison operation self != list. More...
 

Additional Inherited Members

- Properties inherited from CDPL.Chem.FragmentList
 objectID = property(getObjectID)
 
 size = property(getSize)
 

Detailed Description

Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according to MMFF94 conventions.

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ForceField.MMFF94AromaticSSSRSubset.__init__ ( Chem.MolecularGraph  molgraph)

Construct a MMFF94AromaticSSSRSubset instance that contains all aromatic rings of the SSSR of the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to extract the aromatic rings.

Member Function Documentation

◆ extract() [1/2]

None CDPL.ForceField.MMFF94AromaticSSSRSubset.extract ( Chem.MolecularGraph  molgraph)

Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to extract the aromatic rings.

◆ extract() [2/2]

None CDPL.ForceField.MMFF94AromaticSSSRSubset.extract ( Chem.MolecularGraph  molgraph,
Chem.FragmentList  sssr 
)

Replaces the current set of rings by the aromatic rings in the SSSR of the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to extract the aromatic rings.
sssrThe SSSR of the molecular graph molgraph.