Hi all, I have released a new stable update:
Hot on the heels of the stable update 1.2.9, here is a new developers release. The 1.4.0 is still waiting for the basic (molecule) rendering of the CDK-JChemPaint patch to be submitted, but I think I will just submit it and see what happens. If rejected, I will release 1.4.0 without it. Mind you, I rather get that renderbasic patch up to shape (fix some regressions, add missing docs, and unit tests where possible, etc), but there is too little movement in this area. Summary Like many, this release too extends atom type perception to new atom types, making CDK algorithms applicable to more types of chemistry, but also includes fixes for perception when certain bits of information is missing from the input. Otherwise, it includes an improvement for the SMARTS query tool, a new AtomContainerManipulator extractSubstructure( IAtomContainer atomContainer, int... atomIndices) helper method, aromatic bond support for the HINReader, fixes in the PDB atom type table and improved PDB file IO, a faster, aromaticity-independent fingerprinter, and a set of general bug fixes and performance improvements. Details at: http://chem-bla-ics.blogspot.com/2011/05/cdk-139-changes-authors-and-reviewers.html Note the number of independent authors in the release! Cheers and kudos to all contributors to this release! Kind regards, Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) 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 -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) 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 ------------------------------------------------------------------------------ What Every C/C++ and Fortran developer Should Know! Read this article and learn how Intel has extended the reach of its next-generation tools to help Windows* and Linux* C/C++ and Fortran developers boost performance applications - including clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
