2010/4/28 Angel Herráez <angel.herr...@uah.es> > I've been playing for somewhat long time with connecting JChemPaint for 2D > drawing toJmol > for 3D rendering. > It's over a year that I have a working prototype, but haven't released it > public because I was > expecting to polish it up. In fact, that's the topic of one of my > presentations at BCCE next > August in Denton. > > A few bugs or lack of features in the Javascript API of JChemPaint have > refrained my > progress with this. Then, JCP v3 was started with quite a reworked engine, > and I posed great > expectation on it, but haven't been able to solve my pending issues with > this new version, so > I'm still relying on the old v2. Particularly, addition of explicit > hydrogens has been a constant > problem. And Jmol minimization heavily depended on the Hs being present in > order to be > successful. So what I have is a semimanual procedure which is not too > user-friendly. > I haven't yet had the chance to explore the recent addition in Jmol of > calculate hydrogens, > which may solve my bottleneck with JCP. >
Now, of course, Jmol can add its own H atoms. That's what minimize addHydrogens does > > I have therefore followed -but couldn't keep pace with- the recent and so > very fast > developments in connecting JME with Jmol, with excitement but also with a > bit of dismay at > having lost my chance to be "the first" ;-) Great work, Otis and Bob! > > My bet for JCP was based, of course, on it being open source. I guess the > connection could > be done at the Java level but my knowldege limited me to using Javascript. > > I'm MORE than happy to work with something that is already out there. Mostly interested in developing the 2D->3D and want something that is open source - and adaptable :) > > > > ------------------------------------------------------------------------------ > _______________________________________________ > Jmol-developers mailing list > Jmol-developers@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-developers > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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