Hi again Ashok, I’m afraid I’m getting lost here. The SMILES in the latest emails are enantiomers. They should test out false. The suggested code is an identity check.
If you want a more detailed check, then Jmol can do it with different code - e.g. are they identical, enantiomers, diastereomers, structural isomers, different formula. Jmol can tell you. If you’re after a detailed report about identity and the nature of difference, I can reply with a script that will do the job. Best, Otis -- Otis Rothenberger o...@chemagic.org http://chemagic.org > On Jan 11, 2016, at 11:01 AM, Angel Herráez <angel.herr...@uah.es> wrote: > > Dear Ashok, > > You have tested this successfully in the console > > smiles1 = > 'CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O' > smiles2 = > 'N(C(NC1=O)=O)=C(C1=NC2C=C3C)N(C=2C=C3C)C[C@H]([C@@H](O)[C > @H](CO)O)O' > result = smiles2.find("SMILES", smiles1) > > So that's what you need in your function. Something is getting broken in the > way. > > This strategy seems to be working, moving things into Jmol script and doing > them one by one (sort of a "divide and conquer" strategy, I'd say): > > function compSmiles(key, ans) { > key = key.replace(/\\/g, '\\\\'); > ans = ans.replace(/\\/g, '\\\\'); > Jmol.script(jmolApplet0, "smiles1 = '" + key + "'; "); > Jmol.script(jmolApplet0, "smiles2 = '" + ans + "'; "); > return Jmol.evaluateVar(jmolApplet0, "smiles1.find('SMILES',smiles2) > 0"); > } > > I'm not sure if I have 1 and 2 correctly or it's the other way around. > > > · > Dr. Angel Herráez > Biochemistry and Molecular Biology, > Dept. of Systems Biology, University of Alcalá > E-28871 Alcalá de Henares (Madrid), Spain > > > ------------------------------------------------------------------------------ > Site24x7 APM Insight: Get Deep Visibility into Application Performance > APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month > Monitor end-to-end web transactions and take corrective actions now > Troubleshoot faster and improve end-user experience. Signup Now! > http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
