[Cdk-devel] Major 2D Layout bugs fixed (StructureDiagramGenerator)

[Christoph S. <er...@do...>]

Dear All,

two major bugs were fixed in 2D layout (StructureDiagramGenerator SDG).
Since this affects many important applications of CDK, such as SMILES
layout, I thought I post it here.

The correct code is in CDK's subversion repository on SourceForge.

The first bug was recently introduced by a fix in GeometryTools which
rendered a workaround in SDG obsolete :-)
This one led to structures folded onto themselves.

The second bug was in there for quite a while and led to misplaced ring
substituents in cases such as the lower right corner of a cyclobutane
ring. This was less severe but annoying.

People who use CDK SDG regularly will know what I mean.

Cheers,

Chris

-- 
PD Dr. Christoph Steinbeck
Lecturer in Chemoinformatics
Univ. Tuebingen, WSI-RA, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071-29-78978   Fax: (+49/0) 7071-29-5091

What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..