Re: [Open Babel] [OpenBabel-scripting] SMARTS

2011-08-16 Thread Pascal Muller
Hi, > Would like some help on writing SMARTS: > I would like a SMART for urea currently I have the following : > [NX3][NX3][CX3]=[OX1] > but this does not seem to be able to find urea in a > structure. That's right, this smarts represents carboxyhydrazine (NNC=O) :) > Any help on witting SMARTS

Re: [Open Babel] SDF conversion test results

2011-08-16 Thread Noel O'Boyle
I've looked into the stereo examples and fixed 1 and 2 in SVN, bringing the number of failures down to 554. Number 6 was by design, but I've queried whether this is the right thing to do on the Blue Oblelisk exchange (http://blueobelisk.shapado.com/questions/how-should-unspecified-tetrahedral-ster