What was your expected result for Ethylene? And how did you do the search. I'm guessing that you want Ethylene to report two CH2= groups, but since your SMARTS matches both atoms in Ethylene, you will only get one result from findall(), namely [(1, 2)]. The other hit would be identical and is therefor not reported I believe.
/Fredrik 24 feb 2011 kl. 10.33 skrev Noel O'Boyle: > Did you try the SmartsViewer? http://smartsview.zbh.uni-hamburg.de/ > > Can you give an example molecule (SMILES) where you do not get the > expected result? > > - Noel > > On 23 February 2011 10:16, NGUYEN Thanh Binh <thanhbin...@gmail.com> wrote: >> Dear, >> >> My name is NGUYEN Thanh Binh. I am working about the SMARTS parsing. >> I have used the library OPENBABEL to do it. >> But i have a problem that needs your help. My following problem is : >> >> When i have constructed SMARTS Formulas in order to parse and to count the >> fonctional groups for the alpha alkene by using PYBEL, i can not count the >> number of groups CH2= of the Ethylene. The rests are good except for >> Ethylene. I have tried to correct the SMARTS but unsuccessfully yet. >> >> My SMARTS formula for CH2= is : [CX3H2]=[#6] >> >> I write to you for demande some advices about this problem. >> >> Many thanks in advance for your help, >> >> Best regards >> >> NGUYEN Thanh Binh >> >> P/S: please answer to me by this email adress: thanhbin...@gmail.com >> >> >> ------------------------------------------------------------------------------ >> Free Software Download: Index, Search & Analyze Logs and other IT data in >> Real-Time with Splunk. Collect, index and harness all the fast moving IT >> data >> generated by your applications, servers and devices whether physical, >> virtual >> or in the cloud. Deliver compliance at lower cost and gain new business >> insights. http://p.sf.net/sfu/splunk-dev2dev >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> >> > > ------------------------------------------------------------------------------ > Free Software Download: Index, Search & Analyze Logs and other IT data in > Real-Time with Splunk. Collect, index and harness all the fast moving IT data > generated by your applications, servers and devices whether physical, virtual > or in the cloud. Deliver compliance at lower cost and gain new business > insights. http://p.sf.net/sfu/splunk-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Free Software Download: Index, Search & Analyze Logs and other IT data in Real-Time with Splunk. Collect, index and harness all the fast moving IT data generated by your applications, servers and devices whether physical, virtual or in the cloud. Deliver compliance at lower cost and gain new business insights. http://p.sf.net/sfu/splunk-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
