 |
Chemical Data Processing Library Python API - Version 1.3.0
|
|
Chemical Data Processing Library Python API - Version 1.3.0
|
Implementation of Ertl's algorithm [FGPE] for the identification of functional groups in organic molecules. More...
Inheritance diagram for CDPL.MolProp.FunctionalGroupList:Public Member Functions | |
| None | __init__ () |
| Initializes the FunctionalGroupList instance. | |
| None | __init__ (Chem.MolecularGraph molgraph) |
| Initializes the FunctionalGroupList instance. More... | |
| None | __init__ (FunctionalGroupList fg_list) |
| Initializes a copy of the FunctionalGroupList instance fg_list. More... | |
| FunctionalGroupList | assign (FunctionalGroupList fg_list) |
Replaces the current state of self with a copy of the state of the FunctionalGroupList instance fg_list. More... | |
| None | extract (Chem.MolecularGraph molgraph) |
| 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) | |
Implementation of Ertl's algorithm [FGPE] for the identification of functional groups in organic molecules.
| None CDPL.MolProp.FunctionalGroupList.__init__ | ( | Chem.MolecularGraph | molgraph | ) |
Initializes the FunctionalGroupList instance.
| molgraph |
| None CDPL.MolProp.FunctionalGroupList.__init__ | ( | FunctionalGroupList | fg_list | ) |
Initializes a copy of the FunctionalGroupList instance fg_list.
| fg_list | The FunctionalGroupList instance to copy. |
| FunctionalGroupList CDPL.MolProp.FunctionalGroupList.assign | ( | FunctionalGroupList | fg_list | ) |
Replaces the current state of self with a copy of the state of the FunctionalGroupList instance fg_list.
| fg_list | The FunctionalGroupList instance to copy. |
| None CDPL.MolProp.FunctionalGroupList.extract | ( | Chem.MolecularGraph | molgraph | ) |
| molgraph |
1.9.1