Re: Couple of naive questions
--- "Kevin B. McCarty" <kmccarty@gmail.com> wrote:
> On 1/4/07, Brett Viren <bv@bnl.gov> wrote:
> > Egon Willighagen <e.willighagen@science.ru.nl>
> writes:
> >
> > > That is certainly possible. Check this PDF [1],
> which uses a LaTeX package
> > > with source code like this:
> > >
> > > \put(-250,-450){\pyridinevi{3==OH}}
> > >
> > > for a pyridine derivative. It's using these
> packages:
> > >
> > > \usepackage{chemist}
> > > \usepackage{echem}
> >
> > Checking my Latex Graphics Companion book I see
> two potentially
> > interesting chem related packages, xymtex and
> ppchtex. They both let
> > you draw chemical bond diagrams.
> >
> > > Not sure if they are in Debian, though.
> >
> > The texlive-chemistry package might be useful.
> But, it doesn't appear
> > to have any of the packages mentioned above. Here
> is the description:
> [...]
>
> Xymtex is unfortunately undistributable [0], but
> it's really cool. Its web page
> is here:
>
http://imt.chem.kit.ac.jp/fujita/fujitas3/xymtex/indexe.html
>
> [0]
>
http://lists.debian.org/debian-devel/2005/12/msg00029.html
>
> If you insist on a .deb for it, I wrote an installer
> package (really more of
> a framework) that will build one on your machine.
> See
I'll look at. The problem for an organic chemist is
also the speed of the package in letting you creating
complicated molecules. A few days ago I contacted
gchempaint and things are going on. In a few months
there will be a package for unix-type systems capable
of satisfying all needs. Have a look at
https://savannah.nongnu.org/bugs/?18648
This - I hope - will fill a major gap in unix systems
(from the point of view of a molecular chemist).
There is another gap (from the same point of view) on
unix systems: lack of a powerful free-form database.
Relational, structures packages are too slow to use, I
can't spend so much time in filling data. That is
matter for an organization, even free like PubChem.
What I need, is to fill words, paragraphs, even an
entire paper, into a record, having a powerful boolean
search to retrieve in seconds through thousands of
records. I can even quickly set fields on the flight.
I could write books useful for the amount of data
through my extensive databases, constructed day by day
with minimum effort. Though, I have to use it through
wine. I hope one day someone will start such a project
for unix-type systems.
Cheers
francesco pietra
>
http://people.debian.org/~kmccarty/cernlib/nonfree.html#mc
> (The motivation was that I needed organic structures
> in my Ph.D
> thesis.)
>
> The page is mainly about the undistributable Cernlib
> Monte Carlo
> libraries, but read through to the bottom of that
> section for Xymtex. You'll
> only need the xymtex-installer-data and ancis
> unofficial packages
> and their dependencies, not
> montecarlo-installer-data. Take note
> that the generated xymtex .deb has its own set of
> deps and
> recommends that you'll need to install before dpkg
> -i'ing it.
>
> best regards,
>
> --
> Kevin B. McCarty <kmccarty@princeton.edu> Physics
> Department
> WWW: http://www.princeton.edu/~kmccarty/
> Princeton University
> GPG: public key ID 4F83C751
> Princeton, NJ 08544
>
>
> --
> To UNSUBSCRIBE, email to
> debian-science-request@lists.debian.org
> with a subject of "unsubscribe". Trouble? Contact
> listmaster@lists.debian.org
>
>
__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com
Reply to: