> 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).
There is not a RESP module. If you have code you'd like to contribute, I suspect it would be *highly* used. My analysis is that the vast majority of citation for Open Babel come through Gasteiger charges. :-) > 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). If you can get me a set of such mistakes, I can certainly adjust the bond order code. > Somebody here said he was working on a complete new algorithm for this > purpose I haven't seen such a thread. I wrote the majority of the existing code, based on Roger Sayle's "Cruft to Content" talk which you can find online. I've followed the literature and haven't found anything which appears dramatically better. -Geoff ------------------------------------------------------------------------------ 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
