@TestClass(value="org.openscience.cdk.atomtype.EStateAtomTypeMatcherTest") public class EStateAtomTypeMatcher extends Object implements IAtomTypeMatcher
Constructor and Description |
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EStateAtomTypeMatcher() |
Modifier and Type | Method and Description |
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IAtomType[] |
findMatchingAtomType(IAtomContainer atomContainer)
Method that assigns atom types to atoms in the given atom container.
|
IAtomType |
findMatchingAtomType(IAtomContainer atomContainer,
IAtom atom)
Method that assigns an atom type to a given atom belonging to an atom
container.
|
static boolean |
inSameAromaticRing(IAtomContainer m,
IAtom atom1,
IAtom atom2,
IRingSet rs) |
void |
setRingSet(IRingSet rs) |
public void setRingSet(IRingSet rs)
@TestMethod(value="testFindMatchingAtomType_IAtomContainer") public IAtomType[] findMatchingAtomType(IAtomContainer atomContainer) throws CDKException
IAtomTypeMatcher
findMatchingAtomType
in interface IAtomTypeMatcher
atomContainer
- AtomContainer for which atom types are perceivedCDKException
- when something went wrong with going through
the AtomType's@TestMethod(value="testSP3Atoms,testNaCl,testNaphthalene,testSP2Atoms,testSPAtoms,testBenzeneFromSmiles") public IAtomType findMatchingAtomType(IAtomContainer atomContainer, IAtom atom)
IAtomTypeMatcher
findMatchingAtomType
in interface IAtomTypeMatcher
atomContainer
- AtomContainer of which the atom
is partatom
- Atom for which a matching atom type is searched@TestMethod(value="testAromaticAtoms") public static boolean inSameAromaticRing(IAtomContainer m, IAtom atom1, IAtom atom2, IRingSet rs)