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Chemical Data Processing Library Python API - Version 1.2.0
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Chemical Data Processing Library Python API - Version 1.2.0
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Implements the perception of the Extended Smallest Set of Smallest Rings (ESSSR) of a molecular graph. More...
Inheritance diagram for CDPL.Chem.ExtendedSSSR:Public Member Functions | |
| None | __init__ () |
Constructs an empty ExtendedSSSR instance. | |
| None | __init__ (ExtendedSSSR esssr) |
| Initializes a copy of the ExtendedSSSR instance esssr. More... | |
| None | __init__ (MolecularGraph molgraph) |
Construct a ExtendedSSSR instance that represents the ESSSR of the molecular graph molgraph. More... | |
| ExtendedSSSR | assign (ExtendedSSSR esssr) |
| Replaces the current state of self with a copy of the state of the ExtendedSSSR instance esssr. More... | |
| None | perceive (MolecularGraph molgraph) |
| Replaces the current set of rings by the ESSSR 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) | |
Implements the perception of the Extended Smallest Set of Smallest Rings (ESSSR) of a molecular graph.
| None CDPL.Chem.ExtendedSSSR.__init__ | ( | ExtendedSSSR | esssr | ) |
Initializes a copy of the ExtendedSSSR instance esssr.
| esssr | The ExtendedSSSR instance to copy. |
| None CDPL.Chem.ExtendedSSSR.__init__ | ( | MolecularGraph | molgraph | ) |
Construct a ExtendedSSSR instance that represents the ESSSR of the molecular graph molgraph.
| molgraph | The molecular graph for which to perceive the ESSSR. |
| ExtendedSSSR CDPL.Chem.ExtendedSSSR.assign | ( | ExtendedSSSR | esssr | ) |
Replaces the current state of self with a copy of the state of the ExtendedSSSR instance esssr.
| esssr | The ExtendedSSSR instance to copy. |
| None CDPL.Chem.ExtendedSSSR.perceive | ( | MolecularGraph | molgraph | ) |
Replaces the current set of rings by the ESSSR of the molecular graph molgraph.
| molgraph | The molecular graph for which to perceive the ESSSR. |
1.9.1