Worked like a charm! Thanks. I went to the website, pasted the SMILES string into a box labeled SMILES and up popped the structure!
Then I chose XYZ under download and downloaded the file. I opened jMol and then opened the file I downloaded and voila... the molecule magically appeared. I wonder if I could do that in that in a browser window? If I knew the SMILES string for a given molecule could I send an http GET to the cdb.ics.uci.edu server and get back a file the jMol applet could read and display? On 08/17/2010 02:25 PM, Maurice Schroff wrote: > Dear Mr. Lee > > As Jmol is a sort of "molecule viewer" it has no possibility to model > molecules. However you can search various of pre-modeled molecules e.g. at > http://cdb.ics.uci.edu/cgibin/ChemicalSearchWeb.psp . Jmol can read > different formats including.xyz, .mol , .mol2 and .pdb > Alternatively you could try to model using ChemDraw or Freeware as > ACD/ChemSketch > > Regards, > Maurice > > -----Ursprüngliche Nachricht----- > Von: John Francis Lee [mailto:[email protected]] > Gesendet: Dienstag, 17. August 2010 08:50 > An: [email protected] > Betreff: [Jmol-users] How to create jmol models > > Hi, > > Let me just blurt out my question : how can I make jmol models of molecules? > > Say I go to wikipedia and look up phenolphthalein. There I find > > IUPAC name : 3,3-bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one > CAS number : 77-09-8 > SMILES : Oc1ccc(cc1)C3(OC(=O)c2ccccc23)c4ccc(O)cc4 > > Is any or all of this sufficient to model phenolphthalein in jmol? > > I looked at the wiki, expecting to find a whole section on how to do this, > but I didn't recognize the instructions for doing so, if they're there. > > Thanks for any help you might give me. > > -- > "This message may have been intercepted and read by U.S. government agencies > including the FBI, CIA, and NSA and/or the present government of Thailand > without notice or warrant or knowledge of sender or recipient." > > John Francis Lee > 246/3 Thanon Kaew Wai > Mueang Chiangrai 57000 > Thailand > > ---------------------------------------------------------------------------- > -- > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by > > Make an app they can't live without > Enter the BlackBerry Developer Challenge > http://p.sf.net/sfu/RIM-dev2dev > _______________________________________________ > Jmol-users mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/jmol-users > -- "This message may have been intercepted and read by U.S. government agencies including the FBI, CIA, and NSA and/or the present government of Thailand without notice or warrant or knowledge of sender or recipient." John Francis Lee 246/3 Thanon Kaew Wai Mueang Chiangrai 57000 Thailand ------------------------------------------------------------------------------ This SF.net email is sponsored by Make an app they can't live without Enter the BlackBerry Developer Challenge http://p.sf.net/sfu/RIM-dev2dev _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
