Chemical Data Processing Library Python API - Version 1.1.1
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Public Member Functions | |
None | __init__ () |
Constructs an empty BasicReaction instance. | |
None | __init__ (BasicReaction mol) |
Initializes a copy of the BasicReaction instance mol. More... | |
None | __init__ (Reaction mol) |
Initializes the BasicReaction instance. More... | |
BasicMolecule | addComponent (int role) |
Creates a new reaction component with the specified role. More... | |
BasicMolecule | addComponent (int role, Molecule mol) |
Creates a new reaction component with the specified role that is a copy of the molecule mol. More... | |
None | copy (BasicReaction rxn) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More... | |
None | copy (Reaction rxn) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More... | |
BasicReaction | assign (BasicReaction rxn) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More... | |
BasicReaction | assign (Reaction rxn) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn. More... | |
Public Member Functions inherited from CDPL.Chem.Reaction | |
None | clear () |
Removes all components and clears all properties of the reaction. | |
bool | containsComponent (Molecule mol) |
Tells whether the specified molecule is a component of this reaction. More... | |
int | getComponentRole (Molecule mol) |
Returns the reaction role of the specified component. More... | |
int | getComponentIndex (Molecule mol) |
Returns the index of the specified reaction component. More... | |
int | getNumComponents (int role) |
Returns the number of reaction components with the specified role. More... | |
int | getNumComponents () |
Returns the number of reaction components. More... | |
Molecule | getComponent (int idx, int role) |
Returns a reference to the reaction component at index idx in the list of components with the specified role. More... | |
Molecule | getComponent (int idx) |
Returns a reference to the reaction component at index idx. More... | |
None | removeComponents (int role) |
Removes all components with the specified role. More... | |
None | removeComponent (int idx, int role) |
Removes the reaction component at index idx in the list of components with the specified role. More... | |
None | removeComponent (int idx) |
Removes the reaction component at the specified index. More... | |
None | swapComponentRoles (int role1, int role2) |
Swaps the reaction roles of the component sets specified by role1 and role2. More... | |
Reaction | clone () |
Creates a copy of the current reaction state. More... | |
ComponentSequence | getReactants () |
ComponentSequence | getAgents () |
ComponentSequence | getProducts () |
None | invokeCopyPostprocessingFunctions (Reaction src_rxn) |
tuple | __getstate__ () |
Molecule | __getitem__ (int idx) |
Base.Any | __getitem__ (Base.LookupKey key) |
None | __delitem__ (int idx) |
bool | __delitem__ (Base.LookupKey key) |
bool | __contains__ (Molecule mol) |
Returns the result of the membership test operation mol in self . More... | |
bool | __contains__ (Base.LookupKey key) |
Returns the result of the membership test operation key in self . More... | |
None | __setitem__ (Base.LookupKey key, Base.Any value) |
int | __len__ () |
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) |
Additional Inherited Members | |
Static Public Member Functions inherited from CDPL.Chem.Reaction | |
None | registerCopyPostprocessingFunction (VoidMoleculeMolecularGraphFunctor func) |
Properties inherited from CDPL.Chem.Reaction | |
reactants = property(getReactants) | |
agents = property(getAgents) | |
products = property(getProducts) | |
numComponents = property(getNumComponents) | |
Properties inherited from CDPL.Base.PropertyContainer | |
objectID = property(getObjectID) | |
propertyKeys = property(getPropertyKeys) | |
propertyValues = property(getPropertyValues) | |
properties = property(getProperties) | |
numProperties = property(getNumProperties) | |
None CDPL.Chem.BasicReaction.__init__ | ( | BasicReaction | mol | ) |
Initializes a copy of the BasicReaction instance mol.
mol | The BasicReaction instance to copy. |
None CDPL.Chem.BasicReaction.__init__ | ( | Reaction | mol | ) |
Initializes the BasicReaction instance.
mol |
BasicMolecule CDPL.Chem.BasicReaction.addComponent | ( | int | role | ) |
Creates a new reaction component with the specified role.
role | A flag specifying the reaction role of the new component (see namespace Chem.ReactionRole). |
Base.ValueError | if the value of role is not Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
Reimplemented from CDPL.Chem.Reaction.
BasicMolecule CDPL.Chem.BasicReaction.addComponent | ( | int | role, |
Molecule | mol | ||
) |
Creates a new reaction component with the specified role that is a copy of the molecule mol.
role | A flag specifying the reaction role of the new component (see namespace Chem.ReactionRole). |
mol | Specifies a molecule that provides the data for the new reaction component (note that only explicitly assigned molecule, atom and bond properties will be copied). |
Base.ValueError | if the value of role is not Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
None CDPL.Chem.BasicReaction.copy | ( | BasicReaction | rxn | ) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.
rxn | The reaction to copy. |
None CDPL.Chem.BasicReaction.copy | ( | Reaction | rxn | ) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.
rxn | The reaction to copy. |
Reimplemented from CDPL.Chem.Reaction.
BasicReaction CDPL.Chem.BasicReaction.assign | ( | BasicReaction | rxn | ) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.
Internally calls copy() to perform the actual work.
rxn | The reaction to copy. |
BasicReaction CDPL.Chem.BasicReaction.assign | ( | Reaction | rxn | ) |
Replaces the current set of reaction components and properties by a copy of the components and properties of the reaction rxn.
Internally calls copy() to perform the actual work.
rxn | The reaction to copy. |
Reimplemented from CDPL.Chem.Reaction.