CDKTools-0.5.0 has been released. This version is a complete rewrite of the
CDKTools package that uses the most recent releases of Octet (v0.7.1) and CDK
The package can be downloaded here:
The most significant change is the introduction of the CDKBuilder interface.
This interface allows CDK molecular represenations to be constructed using the
Builder Pattern, in analogy to Octet's RepresenationBuilder. CDKBuilder, its
subinterfaces, and concrete implementations offer a powerful new way to build
CDK molecular represenations. As such, CDKBuilder and its implementations may
find use as an add-on for the CDK itself, outside of CDKTools.
CDKTools also now provides AdapterAtom and AdapterBond. AdapterAtom can be
used as an Atom in both Octet and CDK. AdapterBond works as a Bond in CDK and
as an AtomPair in Octet. This duality now enables Adapter (formerly
AdapterMolecule) not only to function as an AtomContainer in CDK and a
Molecule in Octet, but also to share its components between the two interfaces.
All molecular construction and conversion permutations are now at least
partially supported: (1) Octet Molecule -> CDKBuilder instructions; (2) CDK
AtomContainer -> RepresentationBuilder instructions; (3) CDK AtomContainer ->
CDKBuilder instructions; (4) RepresenationBuilder instructions -> CDKTools
Adapter; (5) CDKBuilder instructions -> CDKTools Adapter; and (6) CDKBuilder
instructions -> CDK AtomContainer.
Also included in this release is a new static utility class, CDKTools that
provides convenience methods for working with the CDK.