Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | AtomMapping |
Public Member Functions | |
None | __init__ () |
Constructs an empty CanonicalFragment instance. | |
None | __init__ (Chem.MolecularGraph molgraph, Chem.MolecularGraph parent) |
Constructs a CanonicalFragment instance that contains the relevant atoms and bonds of the molecular graph molgraph. More... | |
None | __init__ (CanonicalFragment frag) |
Initializes a copy of the CanonicalFragment instance frag. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
CanonicalFragment | assign (CanonicalFragment frag) |
Replaces the current state of self with a copy of the state of the CanonicalFragment instance frag. More... | |
None | create (Chem.MolecularGraph molgraph, Chem.MolecularGraph parent, bool modify=True, bool strip_aro_subst=True) |
int | getHashCode () |
None | clear () |
Chem.AtomMapping | getAtomMapping () |
Public Member Functions inherited from CDPL.Chem.MolecularGraph | |
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.BondContainer | |
Bond | __getitem__ (int idx) |
Public Member Functions inherited from CDPL.Base.PropertyContainer | |
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 | |
objectID = property(getObjectID) | |
hashCode = property(getHashCode) | |
atomMapping = property(getAtomMapping) | |
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.ConfGen.CanonicalFragment.__init__ | ( | Chem.MolecularGraph | molgraph, |
Chem.MolecularGraph | parent | ||
) |
Constructs a CanonicalFragment
instance that contains the relevant atoms and bonds of the molecular graph molgraph.
molgraph | The molecular graph for which to generate the fragments. |
parent | The parent molecular graph the fragment is coming from. |
None CDPL.ConfGen.CanonicalFragment.__init__ | ( | CanonicalFragment | frag | ) |
Initializes a copy of the CanonicalFragment instance frag.
frag | The CanonicalFragment instance to copy. |
int CDPL.ConfGen.CanonicalFragment.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python CanonicalFragment instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b
thus cannot tell reliably whether the two CanonicalFragment instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID()
.
Reimplemented from CDPL.Base.PropertyContainer.
CanonicalFragment CDPL.ConfGen.CanonicalFragment.assign | ( | CanonicalFragment | frag | ) |
Replaces the current state of self with a copy of the state of the CanonicalFragment instance frag.
frag | The CanonicalFragment instance to copy. |
None CDPL.ConfGen.CanonicalFragment.create | ( | Chem.MolecularGraph | molgraph, |
Chem.MolecularGraph | parent, | ||
bool | modify = True , |
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bool | strip_aro_subst = True |
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) |
molgraph | |
parent | |
modify | |
strip_aro_subst |
int CDPL.ConfGen.CanonicalFragment.getHashCode | ( | ) |
Chem.AtomMapping CDPL.ConfGen.CanonicalFragment.getAtomMapping | ( | ) |