> I would love to have accurate bond orders in .sdf files (and also location of > charged groups) but do not know what the status is. I mention these things > since last time I checked (4 years ago) determining border was not very > accurate (10% error rate).
There are a few interesting approaches to this that could use some help. (As in I've seen papers or have half-finished work, including something I started with Maciek Wójcikowski last summer). Anyone interested in improving bond orders, there's definitely a publication in it. In your case David, there's also interest in writing SMILES as part of quantum chemistry input files, so the bond orders and formal charges can be "put back" when reading the output. -Geoff _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
