Subject: Re: [Fwd: CCL:Plotting 2D or 3D data and seeing chemical structure]

From: Marvin Waldman <[email-masked]>
Date: Thu, 08 Apr 1999 09:45:42 -0700

The capabilities requested are available in the C2.QSAR+ product from MSI.
By saving the XYZ data in tab delimited format from Excel, they can then be
read into the QSAR Study Table along with the structures from the SD file,
and then the 2D and 3D plotting capabilities available in the QSAR+ package
can be used to perform the desired tasks.

On 5-Apr-99, Bruce Wilson wrote:
>
>From: [email-masked] ("Wilson, Bruce E")
>Subject: CCL:Plotting 2D or 3D data and seeing chemical structure
>Date: Mon, 05 Apr 1999 22:22:43 GMT
>Approved: [email-masked]
>
>We have a need to be able to display some 2D (and preferably
>3D) data in a graph and we need to be able to somehow click
>on a point and see the chemical structure associated with
>that point.  We have a fairly large number of data points,
>currently in SD files and some in PDB format, so structure
>import is an issue.  The XYZ data is currently in Excel.
>
>A robust, commercial solution is preferred, but I'd
>consider freeware/university-ware if it does this one
>simple job well.  Thanks for any leads and/or information
>about products you've tried and liked (or tried and
>despised).
>
>
>======================================================
>Bruce E. Wilson ([email-masked])
>Eastman Chemical Company, Chemicals Research Division
>Lincoln St, B-150B, Box 1972
>Kingsport, TN  37662-5150, USA
>Office: (423) 229-8886; FAX: (423) 229-4558

Marvin Waldman, Ph.D.
Senior Director, Rational and Combinatorial Drug Design
Molecular Simulations Inc.
e-mail: [email-masked]
Web: http://www.msi.com
Phone:  (619) 799-5302  <------------ NOTE NEW PHONE PREFIX
FAX:    (619) 458-0136