Subject: Java Beans/Classes for Chemical Computation

From: "DeWitte,Robert" <[email-masked]>
Date: Tue, 19 May 1998 08:26:12 -0500

Hi CCL List,

We are currently trying to design/build a seamless environment for chemical
computation in pharmaceutical discovery using modern distributed object
technology (Java, Beans, CORBA, ...) and would like to avoid reinventing any
wheels that we could acquire through vendors.

Does anyone have any experience with Vendor supplied Java Beans and/or
Classes for Chemical Computation and/or Data Visualization?

If you are a vendor with something to offer, please contact me.

If you are a vendor looking for a client to drive an internal project in the
above direction, please contact me.

Thanks,

Robert S. DeWitte, Ph.D.
Computer Aided Molecular Design
Pharmaceutical Discovery
Abbott Labs
[email-masked]
(847)937-4036

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From: "Rzepa, Henry" <[email-masked]>
Date: Tue, 19 May 1998 18:31:19 +0100

>Classes for Chemical Computation and/or Data Visualization?

Apologies for not being a vendor!!

http://www.ch.ic.ac.uk/java/applets/jspec/spectra/

which is a J-CAMP/SPC data visualiser. We are in the process of building
beans from these classes, and they might even become  "vendor supported"!

We also have chemical classes for our chemical
object store; http://www.ch.ic.ac.uk/vchemlab/cos/  I will be bold and venture
to  suggest the latter is the World's first pure object oriented molecule
database,
but no doubt will be deluged by emails saying these have been around for years.
Certainly, not as vended by MDL via Oracle etc.

Vendor supplied ChemSymphony by Toly Krassavine of course is entirely built
of beans;

http://www.cherwell.com/chemsymphony/

and must be the most impressive beans collection thus far. We are evaluating
the beans and the BDK.

One must also note JUMBO, Peter Murray-Rust's hugely impressive
collection of classes for XML/CML  support

 http://www.vsms.nottingham.ac.uk/vsms/java/jumbo/jan9801/jumbo9801a1.zip

Dr Henry Rzepa,  Dept. Chemistry,  Imperial College,  LONDON SW7 2AY;
mailto:[email-masked]; Tel  (44) 171 594 5774; Fax: (44) 171 594 5804.
URL: http://www.ch.ic.ac.uk/rzepa/