On Wed, Jun 16, 2010 at 6:56 AM, Egon Willighagen <egon.willigha...@gmail.com> wrote: > OK, in the attachment :) Sorry about that; still a bit early here.
I had a quick look at the file, and only see that perhaps the formal charges on two of the phosphate oxygens are missing... What is the code you are using? Opening the file in Bioclipse does not show any problems with atom type detection, so this might be something in the way the HOSE codes are calculated, or perhaps a bug in the HOSE code... 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 ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
