Bob, Thanks for the quick repair job!
Follow-up question: By my testing, the SPn SMILES notation allows complete FIND/compare ability for simple square planar complexes. Does the order of the ligands in the octahedral SMILES carry the same punch? I've had success with simple tests, but there's a lot more to test here, so I though I'd go directly to the SMILES master. Markus (Resolver) wrote several weeks ago indicating that the Resolver SMILES are only internally unique. He mentioned that Daylight never released their algorithm. I'm carrying them in our data base with the hope that in our mini-internal system I can use them to pick up isomer types in coordination complexes. This would not be a general algorithm, but it would allow detecting isomer types in our database for problem exercises. Otis Otis Rothenberger chemagic.com On 11/12/2010 7:50 AM, Robert Hanson wrote: > Ah, HA! Found it. It was in the SMILES reader translating indicated > stereochemistry to actual 3D positions when a new component mark "." > was followed by a stereochemistry indicator with H, "[...@h]", which was > followed immediately with the SECOND ring bond connection number. Wow. > That's obscure. One little line in the code.... Amazing. Good test, Otis! > > version=12.1.22_dev > > # bug fix: SMILES matching string with "....@h]1" reads stereochemistry > incorrectly > > http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip > > > ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
