Dear James, On Tue, Sep 21, 2010 at 7:37 PM, James Davidson <[email protected]> wrote: > Greg wrote: >> hmm, here I don't understand what's going on. It *should* >> make no difference if the molecule comes from an CTAB or a >> smiles. Would it be possible to send a small version of the >> SDF showing the problem that contains only non-proprietary structures? > > I repeated my workflow using just two selected amines (one with > deuteriums, and one without), and benzaldehyde - instead of a > proprietary aldehyde. The resultant SDF (which I believe behaves as the > one described previously) is attached. Having spent some time trying to > 'repair' the CTAB format by hand, I am still none the wiser - so, good > luck!
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. Thanks for finding this and providing the information that should allow me to track it down, -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
