Re: [Jmol-users] Jmol use

2016-03-25 Thread Rolf Huehne
Am 25.03.16 um 19:26 schrieb Robert Hanson: > Wow, this is for real. Since Jan, 2014, recorded use of JSmol: > Inline image 1 > Bob, are these numbers corrected for crawler access? At least at our Jena3D server there are about 300,000 crawler page accesses per year (actual JSmol calls not separat

[Jmol-users] Jmol use

2016-03-25 Thread Robert Hanson
Wow, this is for real. Since Jan, 2014, recorded use of JSmol: [image: Inline image 1] -- Robert M. Hanson Larson-Anderson Professor of Chemistry Chair, Department of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it

Re: [Jmol-users] one more try....

2016-03-25 Thread Robert Hanson
Excellent, Otis. Do let me know if Salem finds anything else. Now we know that the CACTVS SMILES algorithm allows C1(C) both C(C)1, but in the case where you have /1 (or \1), that MUST be C/1(C), not C(C)/1. Since Jmol was always generating branches before connections (because it's the branching t

Re: [Jmol-users] one more try....

2016-03-25 Thread Otis Rothenberger
Bob, My trusty cat Salem and I spent the morning trying to break it. It does not seem to want to break. It did not even break into SMILES (ouch!). I’m not sure if the Resolver SMILES fix was the cause of the old problem, but that problem goes back years. I could see trends in the SMILES that Re