>> From your suggestion, is there a way of counting functional group > occurrencies within obabel?
With the command-line? No. But you can use C++ or Pybel to do that, e.g. http://baoilleach.blogspot.com/2007/07/pybel-hack-that-sd-file.html import pybel amine = pybel.Smarts("[N]") for mol in pybel.readfile("sdf", "NoRules.sdf"): # how many amines are there? print len(amine.findall(mol)) Hope that helps, -Geoff ------------------------------------------------------------------------------ Mobile security can be enabling, not merely restricting. Employees who bring their own devices (BYOD) to work are irked by the imposition of MDM restrictions. Mobile Device Manager Plus allows you to control only the apps on BYO-devices by containerizing them, leaving personal data untouched! https://ad.doubleclick.net/ddm/clk/304595813;131938128;j _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
