Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | AtomSequence |
class | BondSequence |
Public Member Functions | |
None | __init__ () |
Constructs an empty Fragment instance. | |
None | __init__ (Fragment frag) |
Constructs a copy of the Fragment instance frag. More... | |
None | __init__ (MolecularGraph molgraph) |
Constructs a Fragment instance storing the atoms, bonds and properties of the molecular graph molgraph. More... | |
Fragment | assign (Fragment frag) |
Replaces the current set of atoms, bonds and properties by the atoms, bonds and properties of the fragment frag. More... | |
Fragment | assign (MolecularGraph molgraph) |
Replaces the current set of atoms, bonds and properties by the atoms, bonds and properties of the molecular graph molgraph. More... | |
bool | addAtom (Atom atom) |
Extends the fragment by the specified atom. More... | |
None | removeAtom (int idx) |
Removes the atom at the specified index. More... | |
bool | removeAtom (Atom atom) |
Removes the specified atom. More... | |
bool | addBond (Bond bond) |
Extends the fragment by the specified bond. More... | |
None | removeBond (int idx) |
Removes the bond at the specified index. More... | |
bool | removeBond (Bond bond) |
Removes the specified bond. More... | |
None | clear () |
Removes all atoms and bonds. | |
None | swap (Fragment frag) |
Exchanges the atoms, bonds and properties of this fragment with the atoms, bonds and properties of the fragment frag. More... | |
AtomSequence | getAtoms () |
BondSequence | getBonds () |
None | reserveMemoryForAtoms (int num_atoms) |
None | reserveMemoryForBonds (int num_bonds) |
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__ () |
Fragment | __iadd__ (MolecularGraph molgraph) |
Performs the in-place addition operation self += molgraph . More... | |
Fragment | __isub__ (MolecularGraph molgraph) |
Performs the in-place subtraction operation self -= molgraph . More... | |
Public Member Functions inherited from CDPL.Chem.MolecularGraph | |
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 () |
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.MolecularGraph | |
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) | |
None CDPL.Chem.Fragment.__init__ | ( | Fragment | frag | ) |
None CDPL.Chem.Fragment.__init__ | ( | MolecularGraph | molgraph | ) |
Constructs a Fragment
instance storing the atoms, bonds and properties of the molecular graph molgraph.
molgraph | The Chem.MolecularGraph instance providing the atoms, bonds and properties to store. |
Reimplemented in CDPL.Chem.CyclicSubstructure, and CDPL.Chem.AromaticSubstructure.
Replaces the current set of atoms, bonds and properties by the atoms, bonds and properties of the fragment frag.
frag | The fragment to copy. |
Fragment CDPL.Chem.Fragment.assign | ( | MolecularGraph | molgraph | ) |
Replaces the current set of atoms, bonds and properties by the atoms, bonds and properties of the molecular graph molgraph.
molgraph | The Chem.MolecularGraph instance providing the atoms, bonds and properties to copy. |
bool CDPL.Chem.Fragment.addAtom | ( | Atom | atom | ) |
Extends the fragment by the specified atom.
atom | The atom to add. |
True
if the atom was not already a part of the fragment, and False
otherwise. None CDPL.Chem.Fragment.removeAtom | ( | int | idx | ) |
Removes the atom at the specified index.
If the specified atom is connected to any other atoms of the fragment, the connecting bonds will also be removed.
idx | The zero-based index of the atom to remove. |
Base.IndexError | if the number of atoms is zero or idx is not in the range [0, getNumAtoms() - 1]. |
bool CDPL.Chem.Fragment.removeAtom | ( | Atom | atom | ) |
Removes the specified atom.
If the specified atom is connected to any other atoms of the fragment, the connecting bonds will also be removed.
atom | The atom to remove. |
True
if the atom was part of the fragment and has been removed, and False
otherwise. bool CDPL.Chem.Fragment.addBond | ( | Bond | bond | ) |
Extends the fragment by the specified bond.
If the atoms of the bond are not already part of the fragment, they will be added automatically.
bond | The bond to add. |
True
if the bond was not already a part of the fragment, and False
otherwise. None CDPL.Chem.Fragment.removeBond | ( | int | idx | ) |
Removes the bond at the specified index.
idx | The zero-based index of the bond to remove. |
Base.IndexError | if the number of bonds is zero or idx is not in the range [0, getNumBonds() - 1]. |
bool CDPL.Chem.Fragment.removeBond | ( | Bond | bond | ) |
Removes the specified bond.
bond | The bond to remove. |
True
if the bond was removed, and False
otherwise. None CDPL.Chem.Fragment.swap | ( | Fragment | frag | ) |
Exchanges the atoms, bonds and properties of this fragment with the atoms, bonds and properties of the fragment frag.
frag | The fragment the atoms, bonds and properties get exchanged with. |
AtomSequence CDPL.Chem.Fragment.getAtoms | ( | ) |
Reimplemented from CDPL.Chem.MolecularGraph.
BondSequence CDPL.Chem.Fragment.getBonds | ( | ) |
Reimplemented from CDPL.Chem.MolecularGraph.
None CDPL.Chem.Fragment.reserveMemoryForAtoms | ( | int | num_atoms | ) |
num_atoms |
None CDPL.Chem.Fragment.reserveMemoryForBonds | ( | int | num_bonds | ) |
num_bonds |
bool CDPL.Chem.Fragment.__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.MolecularGraph.
bool CDPL.Chem.Fragment.__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.MolecularGraph.
bool CDPL.Chem.Fragment.__contains__ | ( | Base.LookupKey | key | ) |
Returns the result of the membership test operation key in self
.
key | The value to test for membership. |
Reimplemented from CDPL.Chem.MolecularGraph.
Base.Any CDPL.Chem.Fragment.__getitem__ | ( | Base.LookupKey | key | ) |
None CDPL.Chem.Fragment.__setitem__ | ( | Base.LookupKey | key, |
Base.Any | value | ||
) |
key | |
value |
Reimplemented from CDPL.Chem.MolecularGraph.
bool CDPL.Chem.Fragment.__delitem__ | ( | Base.LookupKey | key | ) |
int CDPL.Chem.Fragment.__len__ | ( | ) |
Reimplemented from CDPL.Chem.MolecularGraph.
Reimplemented in CDPL.Biomol.HierarchyViewModel, and CDPL.Biomol.HierarchyViewChain.
Fragment CDPL.Chem.Fragment.__iadd__ | ( | MolecularGraph | molgraph | ) |
Performs the in-place addition operation self += molgraph
.
molgraph | Specifies the second addend. |
Fragment CDPL.Chem.Fragment.__isub__ | ( | MolecularGraph | molgraph | ) |
Performs the in-place subtraction operation self -= molgraph
.
molgraph | Specifies the subtrahend. |