Noel, For this task I must find all unique fragments. For example, C(CCCC)O 1-hydroxy-pentane, when I set levels = 1 (and delete hydrogens just to make this simpler), I get the following fragments using mna:
-C(-C-O) -C(-C-C) -C(-C-C) -C(-C-C) -C(-C) -O(-C) There are three instances of -C(-C-C), what makes each of those three unique? In this view (using the GUI) they look identical. I can't see what other bonds they have. For example, in one instance does the first C atom have only one bond or two? How many bonds does the second C atom have? Using another program the results for this molecule look like (just a small example): O(C(X)(X)X)X OHC(X)(X)X OHC(C(X)(X)X)(X)X OHCH(C(X)(X)X)X OHCH2C(X)(X)X OHCH2C(C(X)(X)X)(X)X So, we can see the bonds on each element to distinguish one CC or CCC from another. I apologize if I am missing something but I am somewhat new to OpenBabel and couldn't find what I was looking for in the documentation. Thanks for your response! Elliot -- View this message in context: http://forums.openbabel.org/Fragmentation-tp3159761p3160803.html Sent from the openbabel-devel mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Forrester recently released a report on the Return on Investment (ROI) of Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even within 7 months. Over 3 million businesses have gone Google with Google Apps: an online email calendar, and document program that's accessible from your browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
