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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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Inheritance diagram for CDPL.Chem.MolecularGraph:Classes | |
| class | AtomSequence |
| class | BondSequence |
Public Member Functions | |
| None | __init__ () |
| Initializes the MolecularGraph instance. | |
| AtomSequence | getAtoms () |
| BondSequence | getBonds () |
| MolecularGraph | clone () |
| Creates a copy of the molecular graph. More... | |
| Atom | getAtom (int idx) |
| bool | containsAtom (Atom atom) |
| int | getAtomIndex (Atom atom) |
| int | getNumAtoms () |
| None | orderAtoms (ForceField.InteractionFilterFunction2 func) |
| Entity3D | getEntity (int idx) |
| int | getNumEntities () |
| Bond | getBond (int idx) |
| bool | containsBond (Bond bond) |
| None | orderBonds (BoolBond2Functor func) |
| int | getBondIndex (Bond bond) |
| int | getNumBonds () |
| bool | __contains__ (Atom atom) |
Returns the result of the membership test operation atom in self. More... | |
| bool | __contains__ (Bond bond) |
Returns the result of the membership test operation bond in self. More... | |
| bool | __contains__ (Base.LookupKey key) |
Returns the result of the membership test operation key in self. More... | |
| Base.Any | __getitem__ (Base.LookupKey key) |
| None | __setitem__ (Base.LookupKey key, Base.Any value) |
| bool | __delitem__ (Base.LookupKey key) |
| int | __len__ () |
| Public Member Functions inherited from CDPL.Chem.AtomContainer | |
| Atom | __getitem__ (int idx) |
| Public Member Functions inherited from CDPL.Chem.Entity3DContainer | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| Public Member Functions inherited from CDPL.Chem.BondContainer | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| Bond | __getitem__ (int idx) |
| Public Member Functions inherited from CDPL.Base.PropertyContainer | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| int | getNumProperties () |
| Returns the number of property entries. More... | |
| Any | getPropertyOrDefault (LookupKey key, Any def_value) |
| list | getPropertyKeys () |
| list | getPropertyValues () |
| list | getProperties () |
| Returns a reference to itself. More... | |
| None | setProperty (LookupKey key, Any value) |
| bool | removeProperty (LookupKey key) |
| Clears the value of the property specified by key. More... | |
| Any | getProperty (LookupKey key, bool throw_=False) |
| Returns the value of the property specified by key. More... | |
| bool | isPropertySet (LookupKey key) |
| Tells whether or not a value has been assigned to the property specified by key. More... | |
| None | clearProperties () |
| Clears all property values. | |
| None | addProperties (PropertyContainer cntnr) |
Adds the property value entries in the PropertyContainer instance cntnr. More... | |
| None | copyProperties (PropertyContainer cntnr) |
| Replaces the current set of properties by a copy of the entries in cntnr. More... | |
| None | swap (PropertyContainer cntnr) |
| Exchanges the properties of this container with the properties of the container cntnr. More... | |
| Any | __getitem__ (LookupKey key) |
| bool | __contains__ (LookupKey key) |
Returns the result of the membership test operation key in self. More... | |
| None | __setitem__ (LookupKey key, Any value) |
| bool | __delitem__ (LookupKey key) |
Properties | |
| atoms = property(getAtoms) | |
| bonds = property(getBonds) | |
| Properties inherited from CDPL.Chem.AtomContainer | |
| numAtoms = property(getNumAtoms) | |
| Properties inherited from CDPL.Chem.Entity3DContainer | |
| objectID = property(getObjectID) | |
| numEntities = property(getNumEntities) | |
| Properties inherited from CDPL.Chem.BondContainer | |
| objectID = property(getObjectID) | |
| numBonds = property(getNumBonds) | |
| Properties inherited from CDPL.Base.PropertyContainer | |
| objectID = property(getObjectID) | |
| propertyKeys = property(getPropertyKeys) | |
| propertyValues = property(getPropertyValues) | |
| properties = property(getProperties) | |
| numProperties = property(getNumProperties) | |
| AtomSequence CDPL.Chem.MolecularGraph.getAtoms | ( | ) |
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| BondSequence CDPL.Chem.MolecularGraph.getBonds | ( | ) |
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| MolecularGraph CDPL.Chem.MolecularGraph.clone | ( | ) |
Creates a copy of the molecular graph.
| Atom CDPL.Chem.MolecularGraph.getAtom | ( | int | idx | ) |
| idx |
Reimplemented from CDPL.Chem.AtomContainer.
Reimplemented in CDPL.Chem.Molecule.
| bool CDPL.Chem.MolecularGraph.containsAtom | ( | Atom | atom | ) |
| atom |
Reimplemented from CDPL.Chem.AtomContainer.
Reimplemented in CDPL.Chem.Molecule.
| int CDPL.Chem.MolecularGraph.getAtomIndex | ( | Atom | atom | ) |
| atom |
Reimplemented from CDPL.Chem.AtomContainer.
Reimplemented in CDPL.Chem.Molecule.
| int CDPL.Chem.MolecularGraph.getNumAtoms | ( | ) |
| None CDPL.Chem.MolecularGraph.orderAtoms | ( | ForceField.InteractionFilterFunction2 | func | ) |
| Entity3D CDPL.Chem.MolecularGraph.getEntity | ( | int | idx | ) |
| idx |
Reimplemented from CDPL.Chem.AtomContainer.
Reimplemented in CDPL.Chem.Molecule.
| int CDPL.Chem.MolecularGraph.getNumEntities | ( | ) |
| Bond CDPL.Chem.MolecularGraph.getBond | ( | int | idx | ) |
| idx |
Reimplemented from CDPL.Chem.BondContainer.
Reimplemented in CDPL.Chem.Molecule.
| bool CDPL.Chem.MolecularGraph.containsBond | ( | Bond | bond | ) |
| bond |
Reimplemented from CDPL.Chem.BondContainer.
Reimplemented in CDPL.Chem.Molecule.
| None CDPL.Chem.MolecularGraph.orderBonds | ( | BoolBond2Functor | func | ) |
| int CDPL.Chem.MolecularGraph.getBondIndex | ( | Bond | bond | ) |
| bond |
Reimplemented from CDPL.Chem.BondContainer.
Reimplemented in CDPL.Chem.Molecule.
| int CDPL.Chem.MolecularGraph.getNumBonds | ( | ) |
| bool CDPL.Chem.MolecularGraph.__contains__ | ( | Atom | atom | ) |
Returns the result of the membership test operation atom in self.
| atom | The value to test for membership. |
Reimplemented from CDPL.Chem.AtomContainer.
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| bool CDPL.Chem.MolecularGraph.__contains__ | ( | Bond | bond | ) |
Returns the result of the membership test operation bond in self.
| bond | The value to test for membership. |
Reimplemented from CDPL.Chem.BondContainer.
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| bool CDPL.Chem.MolecularGraph.__contains__ | ( | Base.LookupKey | key | ) |
Returns the result of the membership test operation key in self.
| key | The value to test for membership. |
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| Base.Any CDPL.Chem.MolecularGraph.__getitem__ | ( | Base.LookupKey | key | ) |
| None CDPL.Chem.MolecularGraph.__setitem__ | ( | Base.LookupKey | key, |
| Base.Any | value | ||
| ) |
| key | |
| value |
Reimplemented in CDPL.Chem.Molecule, and CDPL.Chem.Fragment.
| bool CDPL.Chem.MolecularGraph.__delitem__ | ( | Base.LookupKey | key | ) |
| int CDPL.Chem.MolecularGraph.__len__ | ( | ) |
Reimplemented from CDPL.Base.PropertyContainer.
Reimplemented in CDPL.Chem.Molecule, CDPL.Chem.Fragment, CDPL.Biomol.HierarchyViewModel, and CDPL.Biomol.HierarchyViewChain.
1.9.1