[Open Babel] Silicos announces the release of ProfiLIB, a free compound library characterization tool

Silicos NV is pleased to announce the release of its open source online application tool called ProfiLIB, built on top of the Open Babel 2.3.0 C++ library and incorporating many of Silicos' open source programs. ProfiLIB is an online application tool that can be accessed from the Silicos we

[Open Babel] Asking about SMARTS

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 al

Re: [Open Babel] Asking about SMARTS

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 wrote: > Dear, > > My name is NGUYEN Thanh Binh. I am working about the SMARTS parsing. > I

Re: [Open Babel] Asking about SMARTS

Hi again, Could you please send a small list of SMILES and the expected result along with your code so that we can see what's happening. Please also cc the list. Kind regards, Fredrik 24 feb 2011 kl. 10.45 skrev NGUYEN Thanh Binh: > Thank you very much Mr. Fredrik. It is exactly my problem. Ho

Re: [Open Babel] Asking about SMARTS

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 th

Re: [Open Babel] Asking about SMARTS

Hi again, On looking at the Pybel code for findall I thought that what you probably want is to use the openbabel backbone and call GetMapList instead of GetUMapList as findall() does. However, that didn't work either for me (the result was still only 1 set of atoms). I also tried MatchesSMARTS

Re: [Open Babel] Asking about SMARTS

Hi again, I am preparing a file for you , but now it is not important. Indeed, i have used Findall() but unsuccessfully yet. Anyway, thank you very much. Best regards, T-B 2011/2/24 Fredrik Wallner > Hi again, > > On looking at the Pybel code for findall I thought that what you probably > wa