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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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ConnectedSubstructureSet. More...
Inheritance diagram for CDPL.Chem.ConnectedSubstructureSet:Public Member Functions | |
| None | __init__ () |
Constructs an empty ConnectedSubstructureSet instance. | |
| None | __init__ (MolecularGraph molgraph) |
Constructs and initialzes a ConnectedSubstructureSet instance for the molecular graph molgraph. More... | |
| None | reset (MolecularGraph molgraph) |
| Specifies the molecular graph that is searched for connected substructures. More... | |
| int | getSubstructureSize () |
| Returns the current substructure size in terms of number of bonds. More... | |
| None | findSubstructures (int size) |
| Searches the specified molecular graph for connected substructures of the given size. 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... | |
Properties | |
| substructureSize = property(getSubstructureSize, setSubstructureSize) | |
| Properties inherited from CDPL.Chem.FragmentList | |
| objectID = property(getObjectID) | |
| size = property(getSize) | |
| None CDPL.Chem.ConnectedSubstructureSet.__init__ | ( | MolecularGraph | molgraph | ) |
Constructs and initialzes a ConnectedSubstructureSet instance for the molecular graph molgraph.
| molgraph | The molecular graph to search for connected substructures. |
| None CDPL.Chem.ConnectedSubstructureSet.reset | ( | MolecularGraph | molgraph | ) |
Specifies the molecular graph that is searched for connected substructures.
The current substructure size is reset to zero.
| molgraph | The molecular graph to search for connected substructures. |
| int CDPL.Chem.ConnectedSubstructureSet.getSubstructureSize | ( | ) |
Returns the current substructure size in terms of number of bonds.
The current substructure size corresponds to the size that was specified in the the last call to findSubstructures(). If findSubstructures() has not yet been called, the current substructure size is zero.
| None CDPL.Chem.ConnectedSubstructureSet.findSubstructures | ( | int | size | ) |
Searches the specified molecular graph for connected substructures of the given size.
If a molecular graph has not yet been specified (in the constructor or by a prior call to reset(const Chem.MolecularGraph&)), the method has no effect. Otherwise, all connected substructures of the specified size are added as Chem.Fragment objects to the list of previously found (if any) substructures. If the specified size is zero, substructures of size 1 (i.e. the bonds of the molecular graph) will be extracted.
| size | The substructure size in terms of number of bonds. |
1.9.1