A
- public interface Digraph<A>
Centre
. Centre's can be accessed via and atom for tetrahedral/trigonal centres
or via two atoms (indicating a bond) for planar centres. This centre access allows perception algorithms to control
the mutation and access of descriptors.
All digraphs are acyclic with ghost atoms being created for cyclic graphs.Centre
Modifier and Type | Method and Description |
---|---|
void |
build()
Exhaustively expands from the root creating all ligands.
|
java.util.List<Ligand<A>> |
getLigands(A atom)
Access all created ligands for the provided atom.
|
java.util.List<Ligand<A>> |
getProximal()
Access the proximal ligands next to the root.
|
Ligand<A> |
getRoot()
Access the root ligand of this digraph.
|
void |
reroot(Ligand<A> ligand)
Reroot the digraph on the provided ligand.
|
Ligand<A> getRoot()
java.util.List<Ligand<A>> getProximal()
IllegalArgumentException
.Ligand
java.util.List<Ligand<A>> getLigands(A atom)
build()
.atom
- to access ligands forbuild()
void build()
#getLigands(A)
void reroot(Ligand<A> ligand)
ligand
- the ligand which will be the new root