@TestClass(value="AtomContainerAtomPermutorTest") public class AtomContainerBondPermutor extends AtomContainerPermutor
Typical use:
AtomContainerBondPermutor permutor = new AtomContainerBondPermutor(container); while (permutor.hasNext()) { IAtomContainer permutedContainer = permutor.next(); ... }
atomContainer
Constructor and Description |
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AtomContainerBondPermutor(IAtomContainer atomContainer)
A permutor wraps the original atom container, and produces cloned
(and permuted!) copies on demand.
|
Modifier and Type | Method and Description |
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IAtomContainer |
containerFromPermutation(int[] permutation)
Convert a permutation (expressed as a list of numbers) into a permuted
atom container.
|
next, randomNext, remove
calculateMaxRank, getCurrentPermutation, getNextPermutation, getRandomNextPermutation, getRank, hasNext, setPermutation, setRank
@TestMethod(value="constructorTest") public AtomContainerBondPermutor(IAtomContainer atomContainer)
atomContainer
- the atom container to permute@TestMethod(value="containerFromPermutationTest") public IAtomContainer containerFromPermutation(int[] permutation)
AtomContainerPermutor
containerFromPermutation
in class AtomContainerPermutor
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