On 16/03/2011 09:45, Pascal Muller wrote: > Hello, > > The formula given by babel 2.3.90 (yesterday build) for a charged molecule, > eg > O=C1CCn2c([C@@H]1C(=O)NC1CCC1)[nH+]c1c2cccc1 ZINC52585412 > is > C16H18N3O2+ > > Is the "+" presence intended? > > There is no +/- signs with babel 2.2.3.
It was added because Andrew Dalke requested it, although at the moment I can't find where. For small molecules at least, you would never use a string formula without the charge: I eat Cl- every day, and is of no concern to stratospheric ozone; not so for Cl ;-) Chris ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
