[Cdk-user] changelogs for CDK 1.3.7 and 1.3.8

[Egon W. <ego...@gm...>]

Hi all,

I have secretly uploaded releases 1.3.7 (in December) and 1.3.8, and
normally blog about that. I have yet to write up the full posts, but
here are the summaries:

1.3.7

Various small documentation fixes. Added a reader for MoSS output
files for substructure search results. Added support for aromatic
bonds in atomic signatures. Reimplementation of the Murcko fragmenter.
Fixed reading of single space field values in SD files. Fixed bug
#2993561 by throwing a change event when a property is removed. Added
(de)serialization into RDF triples of (part of) the CDK data model.
Added JNI-InChI 0.7 with Standard InChI support and based on InChI
1.0.3. Updated the CDKSourceCodeWriter to create compilable source
code. Fixes in the molecular formula handling. Added an implementation
of the Fmf descriptor. Added new atom types for phosphorus and
sulphur. Added acidic and basic group count descriptors.

1.3.8

This release introduces the new rendering API, and a basic
implementation of the CIP rules for R,S stereochemistry assigments.
The amino acid count descriptor was made threadsafe, and output to
STDOUT was removed. A fix in the PDB data classes returning of
monomers when no strand is defined.

Part of these two releases are also a few fixes that solve a number of
outstanding failing unit tests. In fact, the number is approaching
that of the 1.2.x series. From my point of view, there are only a few
things left: the core module must become stable again (I'm giving up
on a stable standard module), and the core rendering api
implementation must be included (the API itself was included .

The latter is actually a larger task and Gilleain already wrote quite
a few missing unit tests, but your help is still very much
appreciated. I will try to rebase CDK-JChemPaint on 1.3.8 very soon
and make a new release of the latter.

Egon

-- 
Dr E.L. Willighagen
Postdoctoral Researcher
Institutet för miljömedicin
Karolinska Institutet
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers