| Package | Description |
|---|---|
| org.openscience.cdk.interfaces | |
| org.openscience.cdk.isomorphism.matchers |
| Modifier and Type | Interface and Description |
|---|---|
interface |
IAtom
Represents the idea of an chemical atom.
|
interface |
IAtomType
The base class for atom types.
|
interface |
IFragmentAtom
Class to represent an IPseudoAtom which embeds an IAtomContainer.
|
interface |
IPDBAtom
A PDBAtom is a subclass of a Atom which is supposed to store additional informations about the Atom.
|
interface |
IPseudoAtom
Represents the idea of a non-chemical atom-like entity, like Me,
R, X, Phe, His, etc.
|
| Modifier and Type | Method and Description |
|---|---|
Iterable<IIsotope> |
IMolecularFormula.isotopes()
Returns an
Iterable for looping over all isotopes in this IMolecularFormula. |
Iterable<IIsotope> |
IAdductFormula.isotopes()
Returns an Iterator for looping over all isotopes in this adduct formula.
|
| Modifier and Type | Method and Description |
|---|---|
IMolecularFormula |
IMolecularFormula.addIsotope(IIsotope isotope)
Adds an Isotope to this MolecularFormula one time.
|
IMolecularFormula |
IMolecularFormula.addIsotope(IIsotope isotope,
int count)
Adds an Isotope to this MolecularFormula in a number of occurrences.
|
boolean |
IMolecularFormula.contains(IIsotope isotope)
True, if the MolecularFormula contains the given IIsotope object.
|
boolean |
IAdductFormula.contains(IIsotope isotope)
True, if the AdductFormula contains the given IIsotope object.
|
int |
IMolecularFormula.getIsotopeCount(IIsotope isotope)
Checks a set of Nodes for the occurrence of the isotope in the
IMolecularFormula from a particular isotope.
|
int |
IAdductFormula.getIsotopeCount(IIsotope isotope)
Checks a set of Nodes for the occurrence of the isotope in the
adduct formula from a particular isotope.
|
void |
IMolecularFormula.removeIsotope(IIsotope isotope)
Removes the given isotope from the MolecularFormula.
|
| Modifier and Type | Interface and Description |
|---|---|
interface |
IQueryAtom
Defines the ability to be matched against
IAtom's. |
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