Indeed it is hard but I have to STRONGLY disagree that we chemists assign R and S configuration in any other way that by applying the CIP rules… and for those molecules that are more complex we usually take more time. Neither during my PhD years or my postgrad years I saw any organic chemist that couldn’t do it!
On 3 December 2013 23:29, Geoff Hutchison [via Open Babel] <ml-node+s957263n4657002...@n4.nabble.com> wrote: >> inevitable will come down to applying the CIP rules. Do you disagree with >> that? > > No, I disagree. Yes, there are implementations of the CIP rules in code. > Generally these are used when generating IUPAC names, and that's about it. > > If I take a structure to a colleague to synthesize, I only need a 2D or 3D > depiction of the stereochemistry. Heck, if I asked any of my organic > colleagues, they'd be hard pressed to apply CIP rules to anything mildly > complicated. If someone submits to JACS or JOC or similar publications and > requires an IUPAC name, then it's generated. > > For day-to-day transmission of stereochemical information, it's simply not > needed. Go look at PubChem. How many of those compounds have CIP > designations assigned? The same could be said for most chemical databases. > > Craig's point is not that CIP is impossible, but rather from a practical > implementation side, it's easier to use other local stereo designations. I > might be wrong, but the codes that I can think of with CIP implementations > are all commercial, and as part of structure -> name features. Both CIP and > IUPAC name generation are really painful. > > Cheers, > -Geoff > ------------------------------------------------------------------------------ > Sponsored by Intel(R) XDK > Develop, test and display web and hybrid apps with a single code base. > Download it for free now! > http://pubads.g.doubleclick.net/gampad/clk?id=111408631&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > [hidden email] > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > ________________________________ > If you reply to this email, your message will be added to the discussion > below: > http://forums.openbabel.org/stereo-config-question-tp4656879p4657002.html > To unsubscribe from stereo config question, click here. > NAML -- View this message in context: http://forums.openbabel.org/stereo-config-question-tp4656879p4657003.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ Sponsored by Intel(R) XDK Develop, test and display web and hybrid apps with a single code base. Download it for free now! http://pubads.g.doubleclick.net/gampad/clk?id=111408631&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
