Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according to MMFF94 conventions.
More...
|
|
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...
|
| |
| 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...
|
| |
Implements the extraction of all rings in the SSSR of a molecular graph that are aromatic according to MMFF94 conventions.
Inheritance diagram for CDPL.ForceField.MMFF94AromaticSSSRSubset:
1.9.1