Friday, November 12, 2010

Development of pgchem::tigress 2.0 has started

I finally managed to get OpenBabel 2.3.0 and PostgreSQL 9.x to talk to each other on Windows. This only works when building with the MinGW Makefiles, not with MSYS, as PostgreSQL does not like mixing with the MSYS runtime libraries. And still a static build of libopenbabel and libinchi is required.

The overall good news is that the Makefile could be simplified a lot with help from Steffen Neumann from the Leibniz Institute of Plant Biochemistry and all current functions are still working with OB 2.3. The build process on Windows is still a bitch compared to building on Posix systems, though.

The roadmap for 2.0:

  • A lot of code needs cleanup, especially the make_molecule() function, which is unreadable and error prone. Mr. Neumann has also identified various possible memory leaks that need to be fixed
  • Allow 2D coordinate generation for Molfile output
  • Using OBQuery for non-SMARTS substructure searching
  • Add Spectrophore(TM) output
  • Add support for exporting Andrew Dalke's chemfp formats  (at least FPS)
  • Move SVG output from Dingo to OB, having one library less to care for
  • Add the fingerprint  linear optimizer in a generally usable implementation
  • See if the new stereochemistry inside OB fixes various issues that were reported
  • Basic reaction support
  • Win64 builds ?

This will take some time, so don't hold your breath. Since there are already some bugs reported for OB 2.3.0 I guess I'll have to wait for those being fixed before a production release of pgchem::tigress 2.0 becomes available.

No comments:

Post a Comment