On 2013-03-13 22:15, Noel O'Boyle wrote: > Hey all, > > I'm thinking about giving a CINF flash talk at the Spring ACS on > "What's new and cooking in OB". > > It's somewhat rough, but here are the items I have so far. I've gone > through the commit logs, but there seems to be a bias towards features > I've added (!) so I'd appreciate if you could let me know if you can > think of anything missing: > > ========================== > What's new in OB 2.3.2? > > InChified SMILES and Universal SMILES > > Smiles options: > R do not reuse bond closure symbols > o output in user specified order > F generate SMILES for a fragment > > Asciiformat and Painterformat > Improved PNG depiction quality, and added all the options currently > available for SVG > Multimolecule PNGs > Access the stereo from Python > Andy Lang's new MP descriptor > > --highlight highlight substructures in depictions > enable easier debugging of group contribution descriptors > improved stereo perception from 2D wedge and hash bonds > > SVG highlight option - highlight molecule if condition is met > > What's under development?
I've added some stuff to extract enthalpy of formation from gaussian files, and still working to improve that functionality. Is there a RESP module in OB? I have code that does this rather well, the only thing that does not work exactly as it should is symmetry detection (to find atoms that should have the same charge because of symmetry). I have previously asked some questions here about bond-order/atom type detection and we are now going through a dataset of ~2000 molecules manually to see whether double bonds generated by OB are in the right place. There a few systems, in particular with five-rings, where problems occur. It seems to me that these errors can be detected relatively easy (just looking for C with 3 bonds would help). Somebody here said he was working on a complete new algorithm for this purpose and therefore it might not be worthwhile to fix the old one, or what do you think? > > Speed up ring algorithms. > New strict SMILEs parser > Find duplicate molecules (--unique) > MDLBench mdlvalence > ========================== > > - Noel > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_mar > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > -- David van der Spoel, Ph.D., Professor of Biology Dept. of Cell & Molec. Biol., Uppsala University. Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. sp...@xray.bmc.uu.se http://folding.bmc.uu.se ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_mar _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
