Re: chemical drawing packages
Am Freitag, den 29.12.2006, 01:13 -0800 schrieb Francesco Pietra:
> I tried again, after months have elapsed, chemical
> drawing packages available for debian i386 etch/GNOME
> 2.14.3:
>
> ---chemtool 1.6.9-1
> ---xdrawchem 1.9.9-3
> ---gchempaint 0.6.6
>
> with installed
> ---openbabel 2.0.2-1
>
> My focus was to get exchange of files with chemdraw,
> which are the file types requested by most editors.
Im not sure, but I think, CML is a better format for exchanging files.
> I
> was able to write them with xdrawchem (much improved
> as a package since the last time I tried it),
But currently unfortunately without an active developer. The last time I
spoke with Bryan, he started a new job and it seems, he is too busy atm.
> though
> reading of chemdraw files generated by chemdraw (I
> requested them from colleagues who use Windows OS and
> chemdraw) did not work well. Atom symbols came out of
> place.
Could you do me a favour and send me such files? I'm still searching for
a good description of the file content to generate rules to recognoize
this file type via the shared-mime-info database system.
chemical/x-chemdraw uses the same file extension as application/x-chm
and so I need to write down some rules to detect the difference between
these file-types. So if you have a large collection of such files, you
could help me to solve this issue.
> No chance with the other packages (I appreciated the
> speed and simplicity of gchempaint because I am not
> asking to these type of packages anything else than a
> good presentation of drawings, while I am uninterested
> in [illusory] simulation of spectra and things like
> that).
Just ask upstream for your feature request and see, what happens
(https://savannah.nongnu.org/projects/gchempaint/).
> I understand it is a problem of openbabel (if
> not a problem of misuse).
Not sure. openbabel is actively developed. Just join the mailing list or
use the sf.net bug-tracker of the openbabel system to help to solve any
issue you observe.
> If am not mistakenly using the packages, or have not
> found the right way to fulfill editor's requests,
> please help. For the time being I continue with an
> application under wine, looking for the time when a
> linux-native application will be fully working in
> regard to the editors.
Open Source lives from people, that take part in it and join the
development. Things will go slowly, if you just wait for something to
happen. At least please report issues you find.
Regards, Daniel
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