cc: cdk-jchempa...@lists.sf.net Bob, Angel,
2010/4/28 Angel Herráez <angel.herr...@uah.es>: > 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. can you please reiterate the problems with the JCP v3 methods visible to JavaScript? Bob, with the JME/Jmol setup, which does the initial 3D geometry? JChemPaint could do that, but makes the applet larger... (particularly, if the ring database is used too) Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
