Re: [Cdk-jchempaint] [Jmol-developers] 2D/3D project

[Egon W. <ego...@gm...>]

cc: cdk...@li...

Bob, Angel,

2010/4/28 Angel Herráez <ang...@ua...>:
> 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

-- 
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Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
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