From chemistry-request@ccl.net Tue Feb 18 17:19:32 1992
Date: Tue, 18 Feb 92 16:49:09 EST
From: kpc23%CAS.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU (Kevin P. Cross Ext. 3192 Room 2209B)
Subject: Useful Numeric Property Data - Background and Summary
To: CHEMISTRY@ccl.net.bitnet
Status: R

Dear Netters:

     I have received a number of responses regarding my earlier
posting concerning the types of numeric data people would like to
see associated with structures and how they would use such data.
>From the responses it was evident that my posting required a
little more background than I presented before.  Consequently, I
will present some more detail followed by a summary of responses I
have received to date.

     Numeric data associated with online structure databases (such
as the STN Registry File), may serve two purposes.  First, users
could download numeric data for their favorite group of
structures.  Secondly, users could construct a query to look for
structures that conform to a query structure AND have desirable
property values.

     CAS now has over 6 million structures with CONCORD-generated
coordinates on our STN Registry file.  They are available for
downloading via STN to the public for a fee.  If numeric data were
present for a large number of structures, they could be used in
conjunction with structure searching to limit search results (and
avoid looking at unsuitable answers).

Therefore, the types of numeric data I am interested in are:

        1) data users would find useful in searching in
           conjunction with structure searching or

        2) data users would find useful as data itself and

        3) data types that can be calculated from 2D
           or 3D structural information.

Some of types of numeric data mentioned include:

     CLOGP (hydrophobicity)
     partial atomic charges
     atom centered monopole charges
     polarizability
     internal coords and first derivatives wrt energy
     (choosing some standard basis set such as HF 6-31G*)
     mr (or cmr)
     steric volume
     connolly (solvent accessible) surface
     pKa's
     quantum chemistry data supported by the STAR file format
     heat of formation
     molar refractivity
     Van der Waals volume and surface
     dipole moment (total and in each direction)
     topological indices
     ionization potential
     total energy
     electron density
     HOMO-LUMO separation

Are they any additions to this list that people might like to see
and/or find useful in structure searching?
Are there any comments about the usefulness of properties proposed
on this list?
Any and all comments are welcome.


                        Sincerely,
~
                        Kevin P. Cross, Ph.D.
                        Research
                        Chemical Abstracts Service
                        2540 Olentangy River Road
                        P.O. Box 3012
                        Columbus, OH 43210

                        kpc23@cas.org  Internet
                        kpc23@cas      Bitnet

From chemistry-request@ccl.net Tue Feb 18 19:35:29 1992
Date: Tue, 18 Feb 92 19:17:27 EST
From: chan@tristan.TN.CORNELL.EDU (Ernest Chan)
To: chemistry@ccl.net
Subject: info on MacroModel
Status: R


Would someone please tell me where I can obtain further info about MacroModel
for the Risc 6000 machines?  Thanks a lot...

Jack