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Chemical Data Processing Library Python API - Version 1.1.1
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Chemical Data Processing Library Python API - Version 1.1.1
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Inheritance diagram for CDPL.Chem.BasicReaction: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.
1.8.20