Package | Description |
---|---|
org.openscience.cdk | |
org.openscience.cdk.debug | |
org.openscience.cdk.io.cml | |
org.openscience.cdk.libio.cml | |
org.openscience.cdk.tools.manipulator | |
org.openscience.cdk.validate |
Modifier and Type | Class and Description |
---|---|
class |
ChemFile
A Object containing a number of ChemSequences.
|
Modifier and Type | Class and Description |
---|---|
class |
DebugChemFile
Debugging data class.
|
Modifier and Type | Field and Description |
---|---|
protected IChemFile |
CMLCoreModule.currentChemFile |
Modifier and Type | Method and Description |
---|---|
IChemFile |
ICMLModule.returnChemFile() |
IChemFile |
CMLCoreModule.returnChemFile() |
Constructor and Description |
---|
CDKConvention(IChemFile chemFile) |
CMLCoreModule(IChemFile chemFile) |
CMLHandler(IChemFile chemFile)
Constructor for the CMLHandler.
|
CMLReactionModule(IChemFile chemFile) |
JMOLANIMATIONConvention(IChemFile chemFile) |
MDLMolConvention(IChemFile chemFile) |
MDMoleculeConvention(IChemFile chemFile) |
PDBConvention(IChemFile chemFile) |
PMPConvention(IChemFile chemFile) |
QSARConvention(IChemFile chemFile) |
Modifier and Type | Method and Description |
---|---|
org.xmlcml.cml.element.CMLCml |
Convertor.cdkChemFileToCMLList(IChemFile file) |
Modifier and Type | Method and Description |
---|---|
static List<IAtomContainer> |
ChemFileManipulator.getAllAtomContainers(IChemFile file)
Returns all the AtomContainer's of a ChemFile.
|
static List<IChemModel> |
ChemFileManipulator.getAllChemModels(IChemFile file)
Get a list of all ChemModels inside an IChemFile.
|
static List<IChemObject> |
ChemFileManipulator.getAllChemObjects(IChemFile file)
Returns a List of all IChemObject inside a ChemFile.
|
static List<String> |
ChemFileManipulator.getAllIDs(IChemFile file) |
static List<IReaction> |
ChemFileManipulator.getAllReactions(IChemFile file)
Get a list of all IReaction inside an IChemFile.
|
static int |
ChemFileManipulator.getAtomCount(IChemFile file)
Get the total number of atoms inside an IChemFile.
|
static int |
ChemFileManipulator.getBondCount(IChemFile file)
Get the total number of bonds inside an IChemFile.
|
Modifier and Type | Method and Description |
---|---|
ValidationReport |
ValidatorEngine.validateChemFile(IChemFile subject) |
ValidationReport |
IValidator.validateChemFile(IChemFile subject) |
ValidationReport |
CDKValidator.validateChemFile(IChemFile subject) |
ValidationReport |
AbstractValidator.validateChemFile(IChemFile subject) |
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