 |
Chemical Data Processing Library Python API - Version 1.4.0
|
|
Chemical Data Processing Library Python API - Version 1.4.0
|
Enumerates the connected substructures of a molecular graph of a specified bond count. 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) |
Contructs 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 list. More... | |
| bool | isEmpty () |
Tells whether the list 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 list) |
Replaces the current state with a copy of the state of the FragmentList instance list. 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) |
| Adds a new element at the end of the list. More... | |
| None | addElements (FragmentList values) |
| Adds the elements of values to the end of the list. More... | |
| 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 idx, FragmentList values) |
| Insert the elements of values before the location specified by the index idx. More... | |
| None | popLastElement () |
| Removes the last element of the list. More... | |
| None | removeElement (int idx) |
| Removes the element at index idx. More... | |
| None | removeElements (int begin_idx, int end_idx) |
| Removes the elements at indices in the range [begin_idx, end_idx). More... | |
| Fragment | getFirstElement () |
| Returns the first element of the list. More... | |
| Fragment | getLastElement () |
| Returns the last element of the list. More... | |
| Fragment | getElement (int idx) |
| Returns the element at index idx. More... | |
| None | setElement (int idx, Fragment value) |
| Assigns a new value to the element at index idx. More... | |
| None | __delitem__ (int idx) |
| Removes the element at index idx. More... | |
| Fragment | __getitem__ (int idx) |
| Returns the element at index idx. More... | |
| int | __len__ () |
| Returns the number of elements stored in the list. More... | |
| None | __setitem__ (int idx, Fragment value) |
| Assigns a new value to the element at index idx. More... | |
| 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) | |
Enumerates the connected substructures of a molecular graph of a specified bond count.
After construction or a call to reset(), invoke findSubstructures() with a target size to populate the inherited Chem.FragmentList with all connected subgraphs of that size. Successive findSubstructures() calls accumulate fragments in the list; use getSubstructureSize() to query the most recently requested size.
| 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 instances 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