From: Bob H. <ha...@st...> - 2012-05-20 22:57:06
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Same thing with CH2Cl2. I think there's a special exception for H. I could look into that. Sent from my stupid iphone On May 20, 2012, at 3:52 PM, Otis Rothenberger <osr...@ch...> wrote: > Bob, > > A while back you modified Jmol SMILES and COMPARE so that coordination compounds involving square planar and octahedral would generate SMILES that could me distinguished by Jmol compare. > > This all works quite well, there is an interesting exception. If you use our square planar template on the virtual model kit to make either XeHHYY, the resulting SMILES does not reflect stereochemisty. If, however, you do the same thing with deuterium, the stereochemisry IS reflected in the SMILES. > > Bug or inherent behavior of H replace in modelkitmode? > > Otis > > > > -- > Otis Rothenberger > ot...@ch... > http://chemagic.com > > > > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users |