Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | ComponentSequence |
Public Member Functions | |
None | __init__ () |
Initializes the Reaction instance. | |
None | clear () |
Removes all components and clears all properties of the reaction. | |
Molecule | addComponent (int role) |
Creates a new reaction component with the specified role. More... | |
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... | |
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... | |
Reaction | 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... | |
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) |
Static Public Member Functions | |
None | registerCopyPostprocessingFunction (VoidMoleculeMolecularGraphFunctor func) |
Properties | |
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) | |
Molecule CDPL.Chem.Reaction.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 in CDPL.Chem.BasicReaction.
bool CDPL.Chem.Reaction.containsComponent | ( | Molecule | mol | ) |
Tells whether the specified molecule is a component of this reaction.
mol | The molecule to look for. |
True
if the specified molecule is a component of this reaction, and False
otherwise. int CDPL.Chem.Reaction.getComponentRole | ( | Molecule | mol | ) |
Returns the reaction role of the specified component.
If the specified molecule is not a component of this reaction, Chem.ReactionRole.NONE will be returned.
mol | The component for which to return the reaction role. |
int CDPL.Chem.Reaction.getComponentIndex | ( | Molecule | mol | ) |
Returns the index of the specified reaction component.
mol | The component for which to return the index. |
Base.ItemNotFound | if the specified molecule is not a component of this reaction. |
int CDPL.Chem.Reaction.getNumComponents | ( | int | role | ) |
Returns the number of reaction components with the specified role.
role | A flag that specifies the reaction role (see namespace Chem.ReactionRole). |
Base.ValueError | if the value of role is not equal to Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
int CDPL.Chem.Reaction.getNumComponents | ( | ) |
Returns the number of reaction components.
Molecule CDPL.Chem.Reaction.getComponent | ( | int | idx, |
int | role | ||
) |
Returns a reference to the reaction component at index idx in the list of components with the specified role.
idx | The zero-based index of the reaction component to return. |
role | A flag indicating the reaction role of the component (see namespace Chem.ReactionRole). |
Base.IndexError | if the number of components with the specified role is zero or idx is not in the range [0, getNumComponents(role) - 1 ]. Base.ValueError if the value of role is not equal to Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
Molecule CDPL.Chem.Reaction.getComponent | ( | int | idx | ) |
Returns a reference to the reaction component at index idx.
idx | The zero-based index of the reaction component to return. |
Base.IndexError | if the number of components is zero or idx is not in the range [0, getNumComponents() - 1]. |
None CDPL.Chem.Reaction.removeComponents | ( | int | role | ) |
Removes all components with the specified role.
role | A flag specifying the reaction role of the components to remove (see namespace Chem.ReactionRole). |
Base.ValueError | if the value of role is not Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
None CDPL.Chem.Reaction.removeComponent | ( | int | idx, |
int | role | ||
) |
Removes the reaction component at index idx in the list of components with the specified role.
idx | The zero-based index of the component to remove. |
role | The reaction role of the components |
Base.IndexError | if the number of components with the specified role is zero or idx is not in the range [0, getNumComponents(role) - 1 ]. Base.ValueError if the value of role is not Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
None CDPL.Chem.Reaction.removeComponent | ( | int | idx | ) |
Removes the reaction component at the specified index.
idx | The zero-based index of the component to remove. |
Base.IndexError | if the number of components is zero or idx is not in the range [0, getNumComponents() - 1]. |
None CDPL.Chem.Reaction.swapComponentRoles | ( | int | role1, |
int | role2 | ||
) |
Swaps the reaction roles of the component sets specified by role1 and role2.
If role1 is equal to role2, the method has no effect.
role1 | A flag specifying the reaction role of the first component set (see namespace Chem.ReactionRole). |
role2 | A flag specifying the reaction role of the second component set (see namespace Chem.ReactionRole). |
Base.ValueError | if the value of role1 and/or role2 is not equal to Chem.ReactionRole.REACTANT, Chem.ReactionRole.AGENT or Chem.ReactionRole.PRODUCT. |
Reaction CDPL.Chem.Reaction.clone | ( | ) |
Creates a copy of the current reaction state.
None CDPL.Chem.Reaction.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 in CDPL.Chem.BasicReaction.
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 in CDPL.Chem.BasicReaction.
ComponentSequence CDPL.Chem.Reaction.getReactants | ( | ) |
ComponentSequence CDPL.Chem.Reaction.getAgents | ( | ) |
ComponentSequence CDPL.Chem.Reaction.getProducts | ( | ) |
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static |
func |
None CDPL.Chem.Reaction.invokeCopyPostprocessingFunctions | ( | Reaction | src_rxn | ) |
src_rxn |
tuple CDPL.Chem.Reaction.__getstate__ | ( | ) |
arg1 |
Molecule CDPL.Chem.Reaction.__getitem__ | ( | int | idx | ) |
idx |
Base.Any CDPL.Chem.Reaction.__getitem__ | ( | Base.LookupKey | key | ) |
key |
None CDPL.Chem.Reaction.__delitem__ | ( | int | idx | ) |
idx |
bool CDPL.Chem.Reaction.__delitem__ | ( | Base.LookupKey | key | ) |
key |
bool CDPL.Chem.Reaction.__contains__ | ( | Molecule | mol | ) |
Returns the result of the membership test operation mol in self
.
mol | The value to test for membership. |
bool CDPL.Chem.Reaction.__contains__ | ( | Base.LookupKey | key | ) |
Returns the result of the membership test operation key in self
.
key | The value to test for membership. |
None CDPL.Chem.Reaction.__setitem__ | ( | Base.LookupKey | key, |
Base.Any | value | ||
) |
key | |
value |
int CDPL.Chem.Reaction.__len__ | ( | ) |
Reimplemented from CDPL.Base.PropertyContainer.