Dear Om, On Thu, Feb 21, 2013 at 8:23 AM, Om <[email protected]> wrote: > > I am trying to calculate MCS-based similarity for few enantiopure drugs. In > given example below, there is a difference in type of stereo-bonds about > chiral carbon (all 4 bonds are of non-hydrogen groups) > > How do I distinguish between chiral bonds during MCS matching?
As you've discovered, the MCS code does not take stereochemistry into account. I've filed a bug for it and will see about getting it fixed for the next release. -greg ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_feb _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
