On Mon, Mar 8, 2010 at 5:59 PM, Geoffrey Hutchison <[email protected]> wrote: > Any ideas on these brain-twisters? I always find aromatic nitrogens very > tricky -- people will code them as "n" even when they should be "[nH]" and > it's difficult to decide on the # of electrons well.
Yeah, very tricky indeed :) Before the new CDK atom typing code this very often went wrong; the current code seems to do a quite reasonable job. Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
