Modifier and Type | Class and Description |
---|---|
class |
Reaction
Represents the idea of a chemical reaction.
|
Modifier and Type | Method and Description |
---|---|
IReaction |
ReactionSet.getReaction(int number)
Returns the Reaction at position
number in the
container. |
Modifier and Type | Method and Description |
---|---|
Iterable<IReaction> |
ReactionSet.reactions()
Get an iterator for this reaction set.
|
Modifier and Type | Method and Description |
---|---|
void |
ReactionSet.addReaction(IReaction reaction)
Adds an reaction to this container.
|
void |
ReactionSet.removeReaction(IReaction relevantReaction) |
Modifier and Type | Class and Description |
---|---|
class |
DebugReaction
Debugging data class.
|
Modifier and Type | Method and Description |
---|---|
IReaction |
DebugReactionSet.getReaction(int number)
Returns the Reaction at position
number in the
container. |
Modifier and Type | Method and Description |
---|---|
Iterable<IReaction> |
DebugReactionSet.reactions()
Get an iterator for this reaction set.
|
Modifier and Type | Method and Description |
---|---|
void |
DebugReactionSet.addReaction(IReaction reaction)
Adds an reaction to this container.
|
void |
DebugReactionSet.removeReaction(IReaction reaction)
Removes all instances of a reaction from this IReactionSet.
|
Modifier and Type | Method and Description |
---|---|
Depiction |
DepictionGenerator.depict(IReaction rxn)
Depict a reaction.
|
Modifier and Type | Method and Description |
---|---|
static double |
GeometryTools.getBondLengthAverage(IReaction reaction) |
static double |
GeometryUtil.getBondLengthAverage(IReaction reaction) |
static double[] |
GeometryUtil.shiftReactionVertical(IReaction reaction,
double[] bounds,
double[] last,
double gap)
Shift the containers in a reaction vertically upwards to not overlap with the reference
rectangle.
|
static Rectangle2D |
GeometryTools.shiftReactionVertical(IReaction reaction,
Rectangle2D bounds,
Rectangle2D last,
double gap)
Shift the containers in a reaction vertically upwards to not overlap
with the reference Rectangle2D.
|
Modifier and Type | Method and Description |
---|---|
IReaction |
IReactionSet.getReaction(int number)
Returns the Reaction at position
number in the
container. |
Modifier and Type | Method and Description |
---|---|
Iterable<IReaction> |
IReactionSet.reactions()
Returns the
Iterable over Reactions of this container. |
Modifier and Type | Method and Description |
---|---|
void |
IReactionSet.addReaction(IReaction reaction)
Adds an reaction to this container.
|
void |
IReactionSet.removeReaction(IReaction relevantReaction)
Removes all instances of a reaction from this IReactionSet.
|
Modifier and Type | Field and Description |
---|---|
protected IReaction |
CMLCoreModule.currentReaction |
Modifier and Type | Method and Description |
---|---|
Mappings |
Pattern.matchAll(IReaction target)
Find all mappings of this pattern in the
target reaction. |
boolean |
Pattern.matches(IReaction target)
Determine if there is a mapping of this pattern in the
target
reaction. |
Modifier and Type | Method and Description |
---|---|
void |
StructureDiagramGenerator.generateCoordinates(IReaction reaction)
Convenience method to generate 2D coordinates for a reaction.
|
Modifier and Type | Method and Description |
---|---|
org.xmlcml.cml.element.CMLReaction |
Convertor.cdkReactionToCMLReaction(IReaction reaction) |
org.xmlcml.cml.element.CMLReactionStep |
Convertor.cdkReactionToCMLReactionStep(IReaction reaction) |
Modifier and Type | Method and Description |
---|---|
IReaction |
ReactionChain.getReaction(int position)
Get the reaction of this chain reaction object at the position.
|
IReaction |
IReactionMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
Modifier and Type | Method and Description |
---|---|
void |
ReactionChain.addReaction(IReaction reaction,
int position)
Added a IReaction for this chain in position.
|
int |
ReactionChain.getReactionStep(IReaction reaction)
Get the position of the reaction into this chain reaction object.
|
Modifier and Type | Method and Description |
---|---|
IReaction |
TautomerizationMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
SharingElectronMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
RemovingSEofNBMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
RemovingSEofBMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
RearrangementChargeMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
RadicalSiteRearrangementMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
RadicalSiteIonizationMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
HomolyticCleavageMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
HeterolyticCleavageMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
AdductionPBMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
IReaction |
AdductionLPMechanism.initiate(IAtomContainerSet atomContainerSet,
ArrayList<IAtom> atomList,
ArrayList<IBond> bondList)
Initiates the process for the given mechanism.
|
Modifier and Type | Method and Description |
---|---|
List<IGenerator<IReaction>> |
ReactionRenderer.getGenerators()
Returns a
List of IGenerator s for this renderer. |
Modifier and Type | Method and Description |
---|---|
static double |
AverageBondLengthCalculator.calculateAverageBondLength(IReaction reaction)
Calculate the average bond length for the bonds in a reaction.
|
static Rectangle2D |
BoundsCalculator.calculateBounds(IReaction reaction)
Calculate the bounding rectangle for a reaction.
|
Rectangle |
ReactionRenderer.calculateDiagramBounds(IReaction reaction)
Given a
IChemObject , calculates the bounding rectangle in screen
space. |
IRenderingElement |
ReactionRenderer.generateDiagram(IReaction reaction)
The main method of the renderer, that uses each of the generators
to create a different set of
IRenderingElement s grouped
together into a tree. |
Rectangle |
ReactionRenderer.paint(IReaction reaction,
IDrawVisitor drawVisitor)
Paint an IChemObject.
|
void |
ReactionRenderer.paint(IReaction reaction,
IDrawVisitor drawVisitor,
Rectangle2D bounds,
boolean resetCenter)
Paint a reaction.
|
void |
ReactionRenderer.setScale(IReaction reaction)
Set the scale for an IReaction.
|
void |
ReactionRenderer.setup(IReaction reaction,
Rectangle screen)
Setup the transformations necessary to draw this Reaction.
|
Constructor and Description |
---|
ChemModelRenderer(List<IGenerator<IAtomContainer>> generators,
List<IGenerator<IReaction>> reactionGenerators,
IFontManager fontManager) |
ReactionRenderer(List<IGenerator<IAtomContainer>> generators,
List<IGenerator<IReaction>> reactionGenerators,
IFontManager fontManager)
A renderer that draws
IReaction s with the passed IGenerator
for both IAtomContainer and IReaction content. |
ReactionSetRenderer(List<IGenerator<IAtomContainer>> generators,
List<IGenerator<IReaction>> reactionGenerators,
IFontManager fontManager)
A renderer that generates diagrams using the specified
generators for
IAtomContainer s and IReactionSet s
and manages fonts with the supplied font manager. |
ReactionSetRenderer(RendererModel rendererModel,
List<IGenerator<IAtomContainer>> generators,
List<IGenerator<IReaction>> reactionGenerators,
IFontManager fontManager) |
Modifier and Type | Method and Description |
---|---|
IRenderingElement |
ReactionSceneGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
ReactionPlusGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
ReactionBoxGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
ReactionArrowGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
ReactantsBoxGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
ProductsBoxGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
MappingGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
IRenderingElement |
BoundsGenerator.generate(IReaction reaction,
RendererModel model)
Converts a
IChemObject from the chemical data model into
something that can be drawn in the chemical drawing. |
Modifier and Type | Method and Description |
---|---|
IReaction |
ReactionSet.getReaction(int number)
Returns the Reaction at position
number in the
container. |
Modifier and Type | Method and Description |
---|---|
Iterable<IReaction> |
ReactionSet.reactions()
Get an iterator for this reaction set.
|
Modifier and Type | Method and Description |
---|---|
void |
ReactionSet.addReaction(IReaction reaction)
Adds an reaction to this container.
|
void |
ReactionSet.removeReaction(IReaction relevantReaction) |
Modifier and Type | Method and Description |
---|---|
IReaction |
SmilesParser.parseReactionSmiles(String smiles)
Parse a reaction SMILES.
|
Modifier and Type | Method and Description |
---|---|
String |
SmilesGenerator.create(IReaction reaction)
Create a SMILES for a reaction of the flavour specified in the constructor.
|
String |
SmilesGenerator.create(IReaction reaction,
int[] ordering)
Create a SMILES for a reaction of the flavour specified in the constructor and
write the output order to the provided array.
|
String |
SmilesGenerator.createReactionSMILES(IReaction reaction)
Deprecated.
|
String |
SmilesGenerator.createSMILES(IReaction reaction)
Deprecated.
use #createReactionSMILES
|
Modifier and Type | Method and Description |
---|---|
IReaction |
SmilesReactionCanoniser.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
SignatureReactionCanoniser.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
ICanonicalReactionLabeller.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
AbstractReactionLabeller.labelReaction(IReaction reaction,
ICanonicalMoleculeLabeller labeller)
Deprecated.
|
Modifier and Type | Method and Description |
---|---|
IReaction |
SmilesReactionCanoniser.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
SignatureReactionCanoniser.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
ICanonicalReactionLabeller.getCanonicalReaction(IReaction reaction)
Deprecated.
Convert a reaction into a canonical form by canonizing each of the
structures in the reaction in turn.
|
IReaction |
AbstractReactionLabeller.labelReaction(IReaction reaction,
ICanonicalMoleculeLabeller labeller)
Deprecated.
|
Modifier and Type | Method and Description |
---|---|
static IReaction |
ReactionSetManipulator.getReactionByAtomContainerID(IReactionSet reactionSet,
String id)
Gets a reaction from a ReactionSet by ID of any product or reactant.
|
static IReaction |
ReactionSetManipulator.getReactionByReactionID(IReactionSet reactionSet,
String id)
Gets a reaction from a ReactionSet by ID.
|
static IReaction |
ChemModelManipulator.getRelevantReaction(IChemModel chemModel,
IAtom atom)
Retrieves the first IReaction containing a given IAtom from an
IChemModel.
|
static IReaction |
ReactionSetManipulator.getRelevantReaction(IReactionSet set,
IAtom atom) |
static IReaction |
ReactionSetManipulator.getRelevantReaction(IReactionSet set,
IBond bond) |
static IReaction |
ReactionManipulator.reverse(IReaction reaction)
Returns a new Reaction object which is the reverse of the given
Reaction.
|
static IReaction |
ReactionManipulator.toReaction(IAtomContainer mol)
Converts an 'inlined' reaction stored in a molecule back to a reaction.
|
Modifier and Type | Method and Description |
---|---|
static List<IReaction> |
ChemFileManipulator.getAllReactions(IChemFile file)
Get a list of all IReaction inside an IChemFile.
|
Modifier and Type | Method and Description |
---|---|
static Set<IBond> |
ReactionManipulator.findMappedBonds(IReaction reaction)
Collect the set of bonds that mapped in both a reactant and a product.
|
static IAtomContainerSet |
ReactionManipulator.getAllAgents(IReaction reaction) |
static List<IAtomContainer> |
ReactionManipulator.getAllAtomContainers(IReaction reaction)
Returns all the AtomContainer's of a Reaction.
|
static List<IChemObject> |
ReactionManipulator.getAllChemObjects(IReaction reaction) |
static List<String> |
ReactionManipulator.getAllIDs(IReaction reaction) |
static IAtomContainerSet |
ReactionManipulator.getAllMolecules(IReaction reaction)
Get all molecule of a
IReaction : reactants + products. |
static IAtomContainerSet |
ReactionManipulator.getAllProducts(IReaction reaction)
get all products of a IReaction
|
static IAtomContainerSet |
ReactionManipulator.getAllReactants(IReaction reaction)
get all reactants of a IReaction
|
static int |
ReactionManipulator.getAtomCount(IReaction reaction) |
static int |
ReactionManipulator.getBondCount(IReaction reaction) |
static IChemObject |
ReactionManipulator.getMappedChemObject(IReaction reaction,
IChemObject chemObject)
get the IAtom which is mapped
|
static IAtomContainer |
ReactionManipulator.getRelevantAtomContainer(IReaction reaction,
IAtom atom) |
static IAtomContainer |
ReactionManipulator.getRelevantAtomContainer(IReaction reaction,
IBond bond) |
static void |
ReactionManipulator.removeAtomAndConnectedElectronContainers(IReaction reaction,
IAtom atom) |
static void |
ReactionManipulator.removeElectronContainer(IReaction reaction,
IElectronContainer electrons) |
static IReaction |
ReactionManipulator.reverse(IReaction reaction)
Returns a new Reaction object which is the reverse of the given
Reaction.
|
static void |
ReactionManipulator.setAtomProperties(IReaction reaction,
Object propKey,
Object propVal) |
static IAtomContainer |
ReactionManipulator.toMolecule(IReaction rxn)
Converts a reaction to an 'inlined' reaction stored as a molecule.
|
Modifier and Type | Method and Description |
---|---|
ValidationReport |
ValidatorEngine.validateReaction(IReaction subject) |
ValidationReport |
IValidator.validateReaction(IReaction subject) |
ValidationReport |
BasicValidator.validateReaction(IReaction subject) |
ValidationReport |
AbstractValidator.validateReaction(IReaction subject) |
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