Hi Jean-Marc, I know you can draw them, but both SMILES and RDKit internally use two bonds (up/down) directions to assign the bond stereo, which means that there are not enough bonds to define both double bonds configuration and have the middle one undefined at the same time. ---- Pozdrawiam, | Best regards, Maciek Wójcikowski [email protected]
wt., 9 mar 2021 o 13:14 Jean-Marc Nuzillard <[email protected]> napisał(a): > Hi Maciek, > > I would find your example rather readable even without explicit H atoms. > > > > I drew it like that because I do not have the wavy wedge at hand. > > Thanks for your proposal, > Best, > > Jean-Marc > > > > Le 09/03/2021 à 11:26, Maciek Wójcikowski a écrit : > > Hi, > > I'd say that for a tetrahedral stereo that is possible to remove all of > Hs. But for double bonds it might not be as easy, or impossible for some > edge cases - conjugated double bonds in particular. Here is one: > > [image: image.png] > [H]\C(=C/C)C=C\C([H])=C\C > > > ---- > Pozdrawiam, | Best regards, > Maciek Wójcikowski > [email protected] > > > wt., 9 mar 2021 o 10:47 Paul Emsley <[email protected]> > napisał(a): > >> On 09/03/2021 09:01, Jean-Marc Nuzillard wrote: >> > Sure, testosterone may be drawn as >> > [snip] >> >> OK :-) >> >> That's a top quality rendering by the way. How did you make it? >> >> Paul. >> >> >> _______________________________________________ >> Rdkit-discuss mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> > > > _______________________________________________ > Rdkit-discuss mailing > [email protected]https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > > > -- > Jean-Marc Nuzillard > Directeur de Recherches au CNRS > > Institut de Chimie Moléculaire de Reims > CNRS UMR 7312 > Moulin de la Housse > CPCBAI, Bâtiment 18 > BP 1039 > 51687 REIMS Cedex 2 > France > > Tel : 03 26 91 82 10 > Fax : 03 26 91 31 > 66http://www.univ-reims.fr/icmrhttp://eos.univ-reims.fr/LSD/CSNteam.html > http://www.univ-reims.fr/LSD/http://www.univ-reims.fr/LSD/JmnSoft/ > > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
