Chemical Data Processing Library Python API - Version 1.1.1
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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.