Subject: Graphing data with CACTVS

From: David Chalmers <[email-masked]>
Date: Wed, 27 Oct 1999 19:01:01 +1100

Hi All,

I have just found the CACTVS suite of programs and it seems to be a very
nice package for dealing with SAR data.  In particular it contains an XY
graphing routine (csxy) which can associate a 2D chemical structure with
each point in the graph.

At the moment I am having trouble importing MDL 'sdf' files which can
contain biological data as well as the molecule coordinates.

When I import my SDF file the biological data (a single floating point
number) is imported in to CACTVS with property names of the type
E_*ACTIVITY*.  I have used the property editor to create a new property
with thisB names and have defined this property as being a FLOAT.  When I
try to graph the data I get the following error:

Property E_*ACTIVITY* has no suitable data type.

Can anybody help me here and point out what I might be doing wrong?  I can
plot using the inbuilt property types with no problem.

David

_____________________________________________________________________________

David Chalmers						       Lab: 9903 9110
Victorian College of Pharmacy				       Fax: 9903 9582
381 Royal Pde, Parkville, Vic 3053           http://synapse.vcp.monash.edu.au
Australia			  	     [email-masked]
_____________________________________________________________________________

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From: Demetrio Antonio da Silva Filho - doutorado <[email-masked]>
Date: Wed, 27 Oct 1999 09:54:10 -0200 (EDT)

Dear CCLers,

I'm studing the geometry of the first excited state using AM1-CI
(implemented im MOPAC 6) and CIS (implemented in GAUSSIAN 94). I increased
the size of the CI in AM1-CI and the final geometry changed, as I
expected. 

But the optimized geometries using CIS method for diferent
number of excitations used in the calculation were the same. It's a
particularity associated to the sistem I'm working or it's a particularity
of the method?

Does anybody have references of geometry studies of the excited state
changing the number of excitations and using the CIS method?

Thanks in advance,
Demetrio FIlho
_______________________________________________________________

                Demetrio A. da Silva Filho
                     UNICAMP - IFGW 
                   Predio D - Sala 17
                CEP 13083-970 C.Postal 6165
                  Campinas - SP - Brazil
_______________________________________________________________
"Se nao houver frutos, valeu a beleza das flores. Se nao houver flores,
valeu a sombra das folhas. Se nao houver folhas, valeu a intencao da
semente." Henfil