To copy a molecule, see http://blueobelisk.shapado.com/questions/how-can-i-clone-copy-an-obmol-or-pybel-molecule
On 12 October 2010 12:27, Pascal Muller <[email protected]> wrote: > 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 > ------------------------------------------------------------------------------ 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
