On Wed, Sep 22, 2010 at 8:31 AM, Greg Landrum <[email protected]> wrote: > > Thanks for sending the file. I can reproduce the problem you saw and I > can't see that you did anything wrong. Looks like you found a bug: > https://sourceforge.net/tracker/?func=detail&aid=3073163&group_id=160139&atid=814650 > > I will see if I can track it down and get it fixed.
Ah, they should all be this easy. :-) I found and fixed that one (basically a round-off problem in the atomic mass value) as well as a problem with calculating AMW in the presence of non-default isotopes. The results are checked in and will be in the next release. -greg ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
