[ghemical-devel] LibGhemical and Cygwin (under JOELib)

[Tommi Hassinen]

On Mon, 23 Feb 2004, Joerg K. Wegner wrote:

> Hi all,
>
> has anybody tried to compile LibGhemical without using Cygwin (which
> works already very fine) ? E.g. using Visual C++ or anything else ?

Some time ago I compiled ghemical-0.82 under cygwin (using gcc from
cygwin); please see

	http://www.bioinformatics.org/ghemical/cygwin.html

for details. I expect libghemical will work similarly. The bad news is
that back then the MOPAC7 code (dependent on libf2c) did not work under
cygwin, but I don't know about the current situation.

About Visual C++ (version 6), I expect it will be troublesome since if I
remember correctly VC++6 uses the old variable scope rules that are
different in g++ ; so there will be many missing/duplicate variables. And
due to lack of libf2c(?) the MOPAC7 code won't work this way either.

> I ask because i got a support request for JOELib:
> https://sourceforge.net/tracker/index.php?func=detail&aid=901700&group_id=39708&atid=425970

Some time ago I got interested about "Jmol" molecular viewer/editor, and I
got an idea about an alternative way how to connect Jmol and libghemical ;
by creating a CGI "web service" to calculate energies, do geometry
optimizations etc. The plan is to make a Jmol plugin (which should work
for other CDK-based programs as well?) that sends requests to this service
and reads the results back. I does not work yet, but if you are interested
you should look jmol-developers archives for the last week, there is some
more about it.

Regards,

	Tommi