Package | Description |
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org.openscience.cdk.group |
Modifier and Type | Method and Description |
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static Partition |
Partition.fromString(String strForm)
Parse a string like "[0,2|1,3]" to form the partition; cells are
separated by '|' characters and elements within the cell by commas.
|
Partition |
AbstractDiscretePartitionRefiner.getAutomorphismPartition()
The automorphism partition is a partition of the elements of the group.
|
Partition |
BondDiscretePartitionRefiner.getAutomorphismPartition(IAtomContainer atomContainer)
Get the automorphism partition (equivalence classes) of the bonds.
|
Partition |
AtomDiscretePartitionRefiner.getAutomorphismPartition(IAtomContainer atomContainer)
Get the automorphism partition (equivalence classes) of the atoms.
|
Partition |
BondDiscretePartitionRefiner.getBondPartition(IAtomContainer atomContainer)
Get the bond partition, based on the element types of the atoms at either end
of the bond, and the bond order.
|
Partition |
AtomDiscretePartitionRefiner.getElementPartition(IAtomContainer atomContainer)
Get the element partition from an atom container, which is simply a list
of sets of atom indices where all atoms in one set have the same element
symbol.
|
Partition |
IEquitablePartitionRefiner.refine(Partition coarse)
Refines the coarse partition into an equitable partition that
is at least as fine, or finer.
|
Partition |
AbstractEquitablePartitionRefiner.refine(Partition coarser)
Refines the coarse partition
a into a finer one. |
Partition |
Partition.splitAfter(int cellIndex,
int splitElement)
Splits this partition by taking the cell at cellIndex and making two
new cells - the first with the the rest of the elements from that cell
and the second with the singleton splitElement.
|
Partition |
Partition.splitBefore(int cellIndex,
int splitElement)
Splits this partition by taking the cell at cellIndex and making two
new cells - the first with the singleton splitElement and the second
with the rest of the elements from that cell.
|
static Partition |
Partition.unit(int size)
Create a unit partition - in other words, the coarsest possible partition
where all the elements are in one cell.
|
Modifier and Type | Method and Description |
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PermutationGroup |
BondDiscretePartitionRefiner.getAutomorphismGroup(IAtomContainer atomContainer,
Partition initialPartition)
Get the automorphism group of the molecule given an initial partition.
|
PermutationGroup |
AtomDiscretePartitionRefiner.getAutomorphismGroup(IAtomContainer atomContainer,
Partition initialPartition)
Get the automorphism group of the molecule given an initial partition.
|
void |
BondDiscretePartitionRefiner.refine(IAtomContainer atomContainer,
Partition partition)
Refine a bond partition based on the connectivity in the atom container.
|
void |
AtomDiscretePartitionRefiner.refine(IAtomContainer atomContainer,
Partition partition)
Refine an atom partition based on the connectivity in the atom container.
|
Partition |
IEquitablePartitionRefiner.refine(Partition coarse)
Refines the coarse partition into an equitable partition that
is at least as fine, or finer.
|
Partition |
AbstractEquitablePartitionRefiner.refine(Partition coarser)
Refines the coarse partition
a into a finer one. |
void |
AbstractDiscretePartitionRefiner.refine(Partition partition)
Refine the partition.
|
Constructor and Description |
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Partition(Partition other)
Copy constructor to make one partition from another.
|
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