Setting up a molecular Chemistry Search tool

The Doctor

I am looking for a tool that whould search structures and partials
on a chemistry catalogue/database. I am reading up on a paper from
Austria, but I would like to avoid Pascal.

C / C++ / Perl referred.

Zny suggestions. Please e-mail me as I rarely read these lists.
--
Member - Liberal International
This is do****@nl2k.ab.ca Ici do****@nl2k.ab.ca
God Queen and country! Beware Anti-Christ rising!
insert you thought here.

Jul 24 '05 #1

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Mark Parnell

Previously in comp.infosystems.www.authoring.html,sci.chem, The Doctor
<do****@doctor.nl2k.ab.ca> said:

Please e-mail me as I rarely read these lists.

Why you shouldn't ask for E-mail responses on Usenet:
http://www.cs.tut.fi/~jkorpela/usene...responses.html

--
Mark Parnell
http://www.clarkecomputers.com.au

Jul 24 '05 #2

Uncle Al

The Doctor wrote:
[snip]

Member - Liberal International
This is do****@nl2k.ab.ca Ici do****@nl2k.ab.ca
God Queen and country! Beware Anti-Christ rising!
insert you thought here.

You left no room for thought.

--
Uncle Al
http://www.mazepath.com/uncleal/
(Toxic URL! Unsafe for children and most mammals)
http://www.mazepath.com/uncleal/qz.pdf

Jul 24 '05 #3

muha

there are commercial programs to do that. Why are you trying to
re-invent wheel? Try MDL-ISIS database, works fine. Avoid Daylight
database.

There are even some Java applets from Cambridgesoft, free of charge.

Jul 24 '05 #4

Ron Jones

The Doctor wrote:

I am looking for a tool that whould search structures and partials
on a chemistry catalogue/database. I am reading up on a paper from
Austria, but I would like to avoid Pascal.

C / C++ / Perl referred.

Zny suggestions. Please e-mail me as I rarely read these lists.

It's been done. Long ago, why re-invent the wheel???
IsisDraw / IsisBase by MDL
ChemDraw / ChemFinder by Cambridgesoft
Also Accord by Accelrys - IIRC plug-ins for Excel and Access that allow
structure searching.

The searching part is easy, it's the way to define and check the chemistry
that's tricky

--
--
Ron Jones

Don't repeat history, see unreported near misses in chemical lab/plant
at http://www.crhf.org.uk

Jul 24 '05 #5

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Setting up a molecular Chemistry Search tool

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