Hi all, Is there a function computing the sum of the absolute value of each charge? (eg one COO- and one NH2+ would raise a total of 2).
But that's not my question :) In one of my script function, I ionize the current molecule with mol.OBMol.AddHydrogens(False, True, 7.4) It works well, but it modifies the molecule in the "main" too. So, I would like to go back to the non-ionic form (eg COOH and -NH-), but mol.OBMol.DeleteHydrogens() keeps eg. NH2+ I didn't see a funtion able to do that, is there one? If I do a copy of the molecule before ionization, modification of the first modifies the second... If I do: import copy and e.g. molCopy = copy.copy(mol) the modification is still propagating to both (and same, I suppose...) objects (molCopy and mol). copy.deepcopy(mol) raises an error. Any hint for doing a separate copy? Thanks, Regards, Pascal ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
